3-(carbamimidoylsulfanylmethyl)benzoic acid;hydrochloride

C9H11ClN2O2S — CID 21144820

IUPAC3-(carbamimidoylsulfanylmethyl)benzoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1cccc(C(=O)O)c1
InChIInChI=1S/C9H10N2O2S.ClH/c10-9(11)14-5-6-2-1-3-7(4-6)8(12)13;/h1-4H,5H2,(H3,10,11)(H,12,13);1H
InChIKeyKGEQHJKUBAWBBW-UHFFFAOYSA-N
MW246.72 g/mol
LogP1.93
Rot. Bonds3

About 3-(carbamimidoylsulfanylmethyl)benzoic acid;hydrochloride

3-(carbamimidoylsulfanylmethyl)benzoic acid;hydrochloride (PubChem CID 21144820) has the molecular formula C9H11ClN2O2S and a molecular weight of 246.72 g/mol. Its IUPAC name is 3-(carbamimidoylsulfanylmethyl)benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-(carbamimidoylsulfanylmethyl)benzoic acid;hydrochloride
PubChem CID21144820
Molecular FormulaC9H11ClN2O2S
Molecular Weight246.72 g/mol
Exact Mass246.02
IUPAC Name3-(carbamimidoylsulfanylmethyl)benzoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1cccc(C(=O)O)c1
InChIInChI=1S/C9H10N2O2S.ClH/c10-9(11)14-5-6-2-1-3-7(4-6)8(12)13;/h1-4H,5H2,(H3,10,11)(H,12,13);1H
InChIKeyKGEQHJKUBAWBBW-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 3-(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

Related Compounds

Guanidine, benzoate (1:1)
CID 56843764
3-(Sulfanylmethyl)benzoic acid
CID 11321189
3-[(Methylsulfanyl)methyl]benzoic acid
CID 4962349
3-{2-Carboxy-2-[3-(methylsulfanyl)propyl]ethyl}benzoic acid
CID 11536480
4-[(Carbamimidoylsulfanyl)methyl]benzoic acid hydrochloride
CID 2732069
3-(Methanesulfinylmethyl)benzoic acid
CID 9106675
3-(Thiolan-2-yl)benzoic acid
CID 105462090
Prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride
CID 2731991
Prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate
CID 2731992
[Amino-[(2-methoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride
CID 137298428
S-(4-Carboxybenzyl)Isothiourea Hydrochloride
CID 2732070
2-Fluoro-3-(1-methylsulfanylethyl)benzoic acid
CID 131992348

Frequently Asked Questions

What is the IUPAC name of 3-(carbamimidoylsulfanylmethyl)benzoic acid;hydrochloride?
The IUPAC name of 3-(carbamimidoylsulfanylmethyl)benzoic acid;hydrochloride (CID 21144820) is 3-(carbamimidoylsulfanylmethyl)benzoic acid;hydrochloride.
What is the SMILES notation for 3-(carbamimidoylsulfanylmethyl)benzoic acid;hydrochloride?
The canonical SMILES for 3-(carbamimidoylsulfanylmethyl)benzoic acid;hydrochloride is Cl.[H]/N=C(\N)SCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(carbamimidoylsulfanylmethyl)benzoic acid;hydrochloride?
The InChIKey is KGEQHJKUBAWBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S.ClH/c10-9(11)14-5-6-2-1-3-7(4-6)8(12)13;/h1-4H,5H2,(H3,10,11)(H,12,13);1H.
What are the key properties of 3-(carbamimidoylsulfanylmethyl)benzoic acid;hydrochloride?
3-(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 3-(carbamimidoylsulfanylmethyl)benzoic acid;hydrochloride is sourced from PubChem (CID 21144820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).