3-(cyclohexylcarbamothioylamino)-2-methylbenzoic acid

C15H20N2O2S — CID 91687016

IUPAC3-(cyclohexylcarbamothioylamino)-2-methylbenzoic acid
SMILESCc1c(NC(=S)NC2CCCCC2)cccc1C(=O)O
InChIInChI=1S/C15H20N2O2S/c1-10-12(14(18)19)8-5-9-13(10)17-15(20)16-11-6-3-2-4-7-11/h5,8-9,11H,2-4,6-7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyNEHUNLFLVYIANO-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.31
Rot. Bonds3

About 3-(cyclohexylcarbamothioylamino)-2-methylbenzoic acid

3-(cyclohexylcarbamothioylamino)-2-methylbenzoic acid (PubChem CID 91687016) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-(cyclohexylcarbamothioylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(cyclohexylcarbamothioylamino)-2-methylbenzoic acid
PubChem CID91687016
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name3-(cyclohexylcarbamothioylamino)-2-methylbenzoic acid
SMILESCc1c(NC(=S)NC2CCCCC2)cccc1C(=O)O
InChIInChI=1S/C15H20N2O2S/c1-10-12(14(18)19)8-5-9-13(10)17-15(20)16-11-6-3-2-4-7-11/h5,8-9,11H,2-4,6-7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyNEHUNLFLVYIANO-UHFFFAOYSA-N
XLogP3.31
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(cyclohexylcarbamothioylamino)-2-methylbenzoic 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

ethyl 3-(cyclooctylcarbamothioylamino)-2-methylbenzoate
CID 100663642
3-(cyclohexylamino)-2-methylbenzoic acid
CID 43737301
1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea
CID 2730972
1-cyclododecyl-3-(2-methylphenyl)thiourea
CID 19652468
2-methyl-3-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 62948908
2-methyl-3-[(2-methylcyclopentyl)carbamoylamino]benzoic acid
CID 63279678
2-methyl-3-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 7248012
3-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]-2-methylbenzoic acid
CID 102865703
2-(acetylcarbamothioylamino)-N-cyclohexylbenzamide
CID 1226733
5-(cyclohexylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid
CID 91687007
1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea
CID 87656204
2-methyl-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 833963

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylcarbamothioylamino)-2-methylbenzoic acid?
The IUPAC name of 3-(cyclohexylcarbamothioylamino)-2-methylbenzoic acid (CID 91687016) is 3-(cyclohexylcarbamothioylamino)-2-methylbenzoic acid.
What is the SMILES notation for 3-(cyclohexylcarbamothioylamino)-2-methylbenzoic acid?
The canonical SMILES for 3-(cyclohexylcarbamothioylamino)-2-methylbenzoic acid is Cc1c(NC(=S)NC2CCCCC2)cccc1C(=O)O.
What is the InChIKey of 3-(cyclohexylcarbamothioylamino)-2-methylbenzoic acid?
The InChIKey is NEHUNLFLVYIANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-10-12(14(18)19)8-5-9-13(10)17-15(20)16-11-6-3-2-4-7-11/h5,8-9,11H,2-4,6-7H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-(cyclohexylcarbamothioylamino)-2-methylbenzoic acid?
3-(cyclohexylcarbamothioylamino)-2-methylbenzoic acid has a molecular weight of 292.40 g/mol, XLogP of 3.31, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylcarbamothioylamino)-2-methylbenzoic acid is sourced from PubChem (CID 91687016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).