4-(carbamimidoylsulfanylmethyl)benzoic acid

C9H10N2O2S — CID 2732070

IUPAC4-(carbamimidoylsulfanylmethyl)benzoic acid
SMILES[H]/N=C(\N)SCc1ccc(C(=O)O)cc1
InChIInChI=1S/C9H10N2O2S/c10-9(11)14-5-6-1-3-7(4-2-6)8(12)13/h1-4H,5H2,(H3,10,11)(H,12,13)
InChIKeyGKVQMYKUINJLGA-UHFFFAOYSA-N
MW210.26 g/mol
LogP1.51
Rot. Bonds3

About 4-(carbamimidoylsulfanylmethyl)benzoic acid

4-(carbamimidoylsulfanylmethyl)benzoic acid (PubChem CID 2732070) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is 4-(carbamimidoylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(carbamimidoylsulfanylmethyl)benzoic acid
PubChem CID2732070
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Name4-(carbamimidoylsulfanylmethyl)benzoic acid
SMILES[H]/N=C(\N)SCc1ccc(C(=O)O)cc1
InChIInChI=1S/C9H10N2O2S/c10-9(11)14-5-6-1-3-7(4-2-6)8(12)13/h1-4H,5H2,(H3,10,11)(H,12,13)
InChIKeyGKVQMYKUINJLGA-UHFFFAOYSA-N
XLogP1.51
TPSA87.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 51.51
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 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?
The IUPAC name of 4-(carbamimidoylsulfanylmethyl)benzoic acid (CID 2732070) is 4-(carbamimidoylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 4-(carbamimidoylsulfanylmethyl)benzoic acid?
The canonical SMILES for 4-(carbamimidoylsulfanylmethyl)benzoic acid is [H]/N=C(\N)SCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(carbamimidoylsulfanylmethyl)benzoic acid?
The InChIKey is GKVQMYKUINJLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c10-9(11)14-5-6-1-3-7(4-2-6)8(12)13/h1-4H,5H2,(H3,10,11)(H,12,13).
What are the key properties of 4-(carbamimidoylsulfanylmethyl)benzoic acid?
4-(carbamimidoylsulfanylmethyl)benzoic acid has a molecular weight of 210.26 g/mol, XLogP of 1.51, 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 is sourced from PubChem (CID 2732070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).