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

C14H20N2S — CID 107107840

IUPAC2-[cyclopentyl(methyl)amino]-3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1N(C)C1CCCC1
InChIInChI=1S/C14H20N2S/c1-10-6-5-9-12(14(15)17)13(10)16(2)11-7-3-4-8-11/h5-6,9,11H,3-4,7-8H2,1-2H3,(H2,15,17)
InChIKeyRSALDUNLVYZVEE-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.01
Rot. Bonds3

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

2-[cyclopentyl(methyl)amino]-3-methylbenzenecarbothioamide (PubChem CID 107107840) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 2-[cyclopentyl(methyl)amino]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[cyclopentyl(methyl)amino]-3-methylbenzenecarbothioamide
PubChem CID107107840
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name2-[cyclopentyl(methyl)amino]-3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1N(C)C1CCCC1
InChIInChI=1S/C14H20N2S/c1-10-6-5-9-12(14(15)17)13(10)16(2)11-7-3-4-8-11/h5-6,9,11H,3-4,7-8H2,1-2H3,(H2,15,17)
InChIKeyRSALDUNLVYZVEE-UHFFFAOYSA-N
XLogP3.01
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclobutyl(methyl)amino]-3-methylbenzenecarbothioamide
CID 107108606
2-[cyclohexyl(methyl)amino]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 107109104
4-[cycloheptyl(methyl)amino]-2-methylbenzenecarbothioamide
CID 81277092
2-(aminomethyl)-N-cyclohexyl-N,6-dimethylaniline
CID 107105472
2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide
CID 107108566
4-[cyclohexyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107934411
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-(cyclobutylamino)-3-methylbenzenecarbothioamide
CID 107108196
2-(2-carbamothioyl-N,6-dimethylanilino)-N-propan-2-ylacetamide
CID 107108094

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopentyl(methyl)amino]-3-methylbenzenecarbothioamide?
The IUPAC name of 2-[cyclopentyl(methyl)amino]-3-methylbenzenecarbothioamide (CID 107107840) is 2-[cyclopentyl(methyl)amino]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[cyclopentyl(methyl)amino]-3-methylbenzenecarbothioamide?
The canonical SMILES for 2-[cyclopentyl(methyl)amino]-3-methylbenzenecarbothioamide is Cc1cccc(C(N)=S)c1N(C)C1CCCC1.
What is the InChIKey of 2-[cyclopentyl(methyl)amino]-3-methylbenzenecarbothioamide?
The InChIKey is RSALDUNLVYZVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-10-6-5-9-12(14(15)17)13(10)16(2)11-7-3-4-8-11/h5-6,9,11H,3-4,7-8H2,1-2H3,(H2,15,17).
What are the key properties of 2-[cyclopentyl(methyl)amino]-3-methylbenzenecarbothioamide?
2-[cyclopentyl(methyl)amino]-3-methylbenzenecarbothioamide has a molecular weight of 248.39 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopentyl(methyl)amino]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 107107840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).