2-[cyclobutyl(methyl)amino]-3-methylbenzenecarbothioamide

C13H18N2S — CID 107108606

IUPAC2-[cyclobutyl(methyl)amino]-3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1N(C)C1CCC1
InChIInChI=1S/C13H18N2S/c1-9-5-3-8-11(13(14)16)12(9)15(2)10-6-4-7-10/h3,5,8,10H,4,6-7H2,1-2H3,(H2,14,16)
InChIKeyCNMMMUAWSKTGKH-UHFFFAOYSA-N
MW234.37 g/mol
LogP2.62
Rot. Bonds3

About 2-[cyclobutyl(methyl)amino]-3-methylbenzenecarbothioamide

2-[cyclobutyl(methyl)amino]-3-methylbenzenecarbothioamide (PubChem CID 107108606) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 2-[cyclobutyl(methyl)amino]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[cyclobutyl(methyl)amino]-3-methylbenzenecarbothioamide
PubChem CID107108606
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name2-[cyclobutyl(methyl)amino]-3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1N(C)C1CCC1
InChIInChI=1S/C13H18N2S/c1-9-5-3-8-11(13(14)16)12(9)15(2)10-6-4-7-10/h3,5,8,10H,4,6-7H2,1-2H3,(H2,14,16)
InChIKeyCNMMMUAWSKTGKH-UHFFFAOYSA-N
XLogP2.62
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[cyclobutyl(methyl)amino]-3-methylbenzenecarbothioamide 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

2-[cyclopentyl(methyl)amino]-3-methylbenzenecarbothioamide
CID 107107840
2-[cyclohexyl(methyl)amino]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 107109104
4-[cycloheptyl(methyl)amino]-2-methylbenzenecarbothioamide
CID 81277092
2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide
CID 107108566
2-[1-(dimethylamino)propan-2-yl-ethylamino]-3-methylbenzenecarbothioamide
CID 107108664
4-[cyclobutyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107935277
3-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
CID 107108263
2-[(4-ethylcyclohexyl)-methylamino]-3-methylbenzenecarboximidamide
CID 107110122
2-(aminomethyl)-N-cyclohexyl-N,6-dimethylaniline
CID 107105472
2-(cyclobutylamino)-3-methylbenzenecarbothioamide
CID 107108196
2-(2-carbamothioyl-N,6-dimethylanilino)-N-propan-2-ylacetamide
CID 107108094
4-[cyclohexyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107934411

Frequently Asked Questions

What is the IUPAC name of 2-[cyclobutyl(methyl)amino]-3-methylbenzenecarbothioamide?
The IUPAC name of 2-[cyclobutyl(methyl)amino]-3-methylbenzenecarbothioamide (CID 107108606) is 2-[cyclobutyl(methyl)amino]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[cyclobutyl(methyl)amino]-3-methylbenzenecarbothioamide?
The canonical SMILES for 2-[cyclobutyl(methyl)amino]-3-methylbenzenecarbothioamide is Cc1cccc(C(N)=S)c1N(C)C1CCC1.
What is the InChIKey of 2-[cyclobutyl(methyl)amino]-3-methylbenzenecarbothioamide?
The InChIKey is CNMMMUAWSKTGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-9-5-3-8-11(13(14)16)12(9)15(2)10-6-4-7-10/h3,5,8,10H,4,6-7H2,1-2H3,(H2,14,16).
What are the key properties of 2-[cyclobutyl(methyl)amino]-3-methylbenzenecarbothioamide?
2-[cyclobutyl(methyl)amino]-3-methylbenzenecarbothioamide has a molecular weight of 234.37 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclobutyl(methyl)amino]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 107108606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).