ChemFOnt: Showing chemical card for 5-[(Diaminomethylidene)amino]-2-(sulfanylmethyl)pentanethioic S-acid (CFc000227068)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:50 UTC

Chemfont ID

CFc000227068

Molecule Identification

Common Name

5-[(Diaminomethylidene)amino]-2-(sulfanylmethyl)pentanethioic S-acid

Definition

5-[(Diaminomethylidene)amino]-2-(sulfanylmethyl)pentanethioic S-acid belongs to the class of organic compounds known as guanidines. Guanidines are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5. Based on a literature review very few articles have been published on 5-[(Diaminomethylidene)amino]-2-(sulfanylmethyl)pentanethioic S-acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-[(Diaminomethylidene)amino]-2-(sulphanylmethyl)pentanethioic S-acid	Generator

Chemical Formula

C₇H₁₅N₃OS₂

Average Molecular Weight

221.34

Monoisotopic Molecular Weight

221.065654463

IUPAC Name

5-[(diaminomethylidene)amino]-2-(sulfanylmethyl)pentanethioic S-acid

Traditional Name

5-[(diaminomethylidene)amino]-2-(sulfanylmethyl)pentanethioic S-acid

CAS Registry Number

Not Available

SMILES

NC(N)=NCCCC(CS)C(S)=O

InChI Identifier

InChI=1S/C7H15N3OS2/c8-7(9)10-3-1-2-5(4-12)6(11)13/h5,12H,1-4H2,(H,11,13)(H4,8,9,10)

InChI Key

HNPQJYRZYQRLFN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as guanidines. Guanidines are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Guanidines

Direct Parent

Guanidines

Alternative Parents

Substituents

Carbodithioic acid
Carbothioic s-acid
Guanidine
Alkylthiol
Carboxylic acid derivative
Thiocarboxylic acid or derivatives
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organooxygen compound
Organic oxide
Organosulfur compound
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.29 g/L	ALOGPS
logP	0.6	ALOGPS
logP	1.1	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	0.53	ChemAxon
pKa (Strongest Basic)	11.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	81.47 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	59.27 m³·mol⁻¹	ChemAxon
Polarizability	23.48 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0247532

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34997454

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53471774

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-[(Diaminomethylidene)amino]-2-(sulfanylmethyl)pentanethioic S-acid (CFc000227068)

MOL for CFc000227068 (5-[(Diaminomethylidene)amino]-2-(sulfanylmethyl)pentanethioic S-acid)

3D MOL for CFc000227068 (5-[(Diaminomethylidene)amino]-2-(sulfanylmethyl)pentanethioic S-acid)

3D SDF for CFc000227068 (5-[(Diaminomethylidene)amino]-2-(sulfanylmethyl)pentanethioic S-acid)

3D-SDF for CFc000227068 (5-[(Diaminomethylidene)amino]-2-(sulfanylmethyl)pentanethioic S-acid)

PDB for CFc000227068 (5-[(Diaminomethylidene)amino]-2-(sulfanylmethyl)pentanethioic S-acid)

3D PDB for CFc000227068 (5-[(Diaminomethylidene)amino]-2-(sulfanylmethyl)pentanethioic S-acid)

SMILES for CFc000227068 (5-[(Diaminomethylidene)amino]-2-(sulfanylmethyl)pentanethioic S-acid)

INCHI for CFc000227068 (5-[(Diaminomethylidene)amino]-2-(sulfanylmethyl)pentanethioic S-acid)

Structure for CFc000227068 (5-[(Diaminomethylidene)amino]-2-(sulfanylmethyl)pentanethioic S-acid)

3D Structure for CFc000227068 (5-[(Diaminomethylidene)amino]-2-(sulfanylmethyl)pentanethioic S-acid)