4-(carbamimidoylsulfanylmethyl)benzoic acid;hydrochloride

C9H11ClN2O2S — CID 2732069

IUPAC4-(carbamimidoylsulfanylmethyl)benzoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1ccc(C(=O)O)cc1
InChIInChI=1S/C9H10N2O2S.ClH/c10-9(11)14-5-6-1-3-7(4-2-6)8(12)13;/h1-4H,5H2,(H3,10,11)(H,12,13);1H
InChIKeyHPNJQYNCSUCORC-UHFFFAOYSA-N
MW246.72 g/mol
LogP1.93
Rot. Bonds3

About 4-(carbamimidoylsulfanylmethyl)benzoic acid;hydrochloride

4-(carbamimidoylsulfanylmethyl)benzoic acid;hydrochloride (PubChem CID 2732069) has the molecular formula C9H11ClN2O2S and a molecular weight of 246.72 g/mol. Its IUPAC name is 4-(carbamimidoylsulfanylmethyl)benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-(carbamimidoylsulfanylmethyl)benzoic acid;hydrochloride
PubChem CID2732069
Molecular FormulaC9H11ClN2O2S
Molecular Weight246.72 g/mol
Exact Mass246.02
IUPAC Name4-(carbamimidoylsulfanylmethyl)benzoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1ccc(C(=O)O)cc1
InChIInChI=1S/C9H10N2O2S.ClH/c10-9(11)14-5-6-1-3-7(4-2-6)8(12)13;/h1-4H,5H2,(H3,10,11)(H,12,13);1H
InChIKeyHPNJQYNCSUCORC-UHFFFAOYSA-N
XLogP1.93
TPSA87.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.72
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-(carbamimidoylsulfanylmethyl)benzoic acid;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(carbamimidoylsulfanylmethyl)benzoic acid;hydrochloride?
The IUPAC name of 4-(carbamimidoylsulfanylmethyl)benzoic acid;hydrochloride (CID 2732069) is 4-(carbamimidoylsulfanylmethyl)benzoic acid;hydrochloride.
What is the SMILES notation for 4-(carbamimidoylsulfanylmethyl)benzoic acid;hydrochloride?
The canonical SMILES for 4-(carbamimidoylsulfanylmethyl)benzoic acid;hydrochloride is Cl.[H]/N=C(\N)SCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(carbamimidoylsulfanylmethyl)benzoic acid;hydrochloride?
The InChIKey is HPNJQYNCSUCORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S.ClH/c10-9(11)14-5-6-1-3-7(4-2-6)8(12)13;/h1-4H,5H2,(H3,10,11)(H,12,13);1H.
What are the key properties of 4-(carbamimidoylsulfanylmethyl)benzoic acid;hydrochloride?
4-(carbamimidoylsulfanylmethyl)benzoic acid;hydrochloride has a molecular weight of 246.72 g/mol, XLogP of 1.93, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carbamimidoylsulfanylmethyl)benzoic acid;hydrochloride is sourced from PubChem (CID 2732069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).