4-[[2-(3-amino-3-sulfanylidenepropyl)sulfanylacetyl]amino]benzoic acid

C12H14N2O3S2 — CID 82182158

IUPAC4-[[2-(3-amino-3-sulfanylidenepropyl)sulfanylacetyl]amino]benzoic acid
SMILESNC(=S)CCSCC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H14N2O3S2/c13-10(18)5-6-19-7-11(15)14-9-3-1-8(2-4-9)12(16)17/h1-4H,5-7H2,(H2,13,18)(H,14,15)(H,16,17)
InChIKeyODIGKZJHMISMHM-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.73
Rot. Bonds7

About 4-[[2-(3-amino-3-sulfanylidenepropyl)sulfanylacetyl]amino]benzoic acid

4-[[2-(3-amino-3-sulfanylidenepropyl)sulfanylacetyl]amino]benzoic acid (PubChem CID 82182158) has the molecular formula C12H14N2O3S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-[[2-(3-amino-3-sulfanylidenepropyl)sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(3-amino-3-sulfanylidenepropyl)sulfanylacetyl]amino]benzoic acid
PubChem CID82182158
Molecular FormulaC12H14N2O3S2
Molecular Weight298.39 g/mol
Exact Mass298.04
IUPAC Name4-[[2-(3-amino-3-sulfanylidenepropyl)sulfanylacetyl]amino]benzoic acid
SMILESNC(=S)CCSCC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H14N2O3S2/c13-10(18)5-6-19-7-11(15)14-9-3-1-8(2-4-9)12(16)17/h1-4H,5-7H2,(H2,13,18)(H,14,15)(H,16,17)
InChIKeyODIGKZJHMISMHM-UHFFFAOYSA-N
XLogP1.73
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[[2-(3-amino-3-sulfanylidenepropyl)sulfanylacetyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-(3-aminopropylsulfanyl)acetyl]amino]benzoic acid
CID 82180051
4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 2239528
4-[(3-amino-3-sulfanylidenepropanoyl)amino]benzamide
CID 28942422
2-(3-oxo-3-piperidin-1-ylpropyl)sulfanyl-N-phenylacetamide
CID 3495529
4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 19316379
methyl 3-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylpropanoate
CID 9344458
2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanyl-N-[4-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]phenyl]acetamide
CID 102420404
methyl 3-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785372
ethyl 4-[[2-[3-(2,2-dimethylhydrazinyl)-3-oxopropyl]sulfanylacetyl]amino]benzoate
CID 9179647
4-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
CID 126176124
2-(2-amino-2-sulfanylideneethyl)sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 39159101
5-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-2-hydroxybenzoic acid
CID 43353116

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-amino-3-sulfanylidenepropyl)sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(3-amino-3-sulfanylidenepropyl)sulfanylacetyl]amino]benzoic acid (CID 82182158) is 4-[[2-(3-amino-3-sulfanylidenepropyl)sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(3-amino-3-sulfanylidenepropyl)sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(3-amino-3-sulfanylidenepropyl)sulfanylacetyl]amino]benzoic acid is NC(=S)CCSCC(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(3-amino-3-sulfanylidenepropyl)sulfanylacetyl]amino]benzoic acid?
The InChIKey is ODIGKZJHMISMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S2/c13-10(18)5-6-19-7-11(15)14-9-3-1-8(2-4-9)12(16)17/h1-4H,5-7H2,(H2,13,18)(H,14,15)(H,16,17).
What are the key properties of 4-[[2-(3-amino-3-sulfanylidenepropyl)sulfanylacetyl]amino]benzoic acid?
4-[[2-(3-amino-3-sulfanylidenepropyl)sulfanylacetyl]amino]benzoic acid has a molecular weight of 298.39 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-amino-3-sulfanylidenepropyl)sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 82182158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).