2-[cyclohexylmethyl(methyl)amino]-4-methylbenzenecarbothioamide

C16H24N2S — CID 55056927

IUPAC2-[cyclohexylmethyl(methyl)amino]-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(N(C)CC2CCCCC2)c1
InChIInChI=1S/C16H24N2S/c1-12-8-9-14(16(17)19)15(10-12)18(2)11-13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3,(H2,17,19)
InChIKeyLLALADNRSUNEOZ-UHFFFAOYSA-N
MW276.45 g/mol
LogP3.65
Rot. Bonds4

About 2-[cyclohexylmethyl(methyl)amino]-4-methylbenzenecarbothioamide

2-[cyclohexylmethyl(methyl)amino]-4-methylbenzenecarbothioamide (PubChem CID 55056927) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 2-[cyclohexylmethyl(methyl)amino]-4-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[cyclohexylmethyl(methyl)amino]-4-methylbenzenecarbothioamide
PubChem CID55056927
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name2-[cyclohexylmethyl(methyl)amino]-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(N(C)CC2CCCCC2)c1
InChIInChI=1S/C16H24N2S/c1-12-8-9-14(16(17)19)15(10-12)18(2)11-13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3,(H2,17,19)
InChIKeyLLALADNRSUNEOZ-UHFFFAOYSA-N
XLogP3.65
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 53.65
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-[cyclohexylmethyl(methyl)amino]benzenecarbothioamide
CID 54948078
2-[cyclopentylmethyl(methyl)amino]-4-methoxybenzenecarbothioamide
CID 81306773
4-methyl-2-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide
CID 62303105
2-(aminomethyl)-N-(cyclohexylmethyl)-N,5-dimethylaniline
CID 62307441
5-methyl-2-[methyl(oxan-3-ylmethyl)amino]benzenecarbothioamide
CID 107928994
2-[cyclohexylmethyl(methyl)amino]-5-methylbenzoic acid
CID 63537836
2-[cyclohexylmethyl(methyl)amino]-4-methylbenzonitrile
CID 63512288
2-(cyclohexylmethoxy)-5-methylbenzenecarbothioamide
CID 107929587
4-[cyclohexylmethyl(methyl)amino]-3-fluorobenzenecarbothioamide
CID 61447014
2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarbothioamide
CID 107277750
5-chloro-2-[cyclopropylmethyl(methyl)amino]benzenecarbothioamide
CID 62493684
4-methyl-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62301586

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexylmethyl(methyl)amino]-4-methylbenzenecarbothioamide?
The IUPAC name of 2-[cyclohexylmethyl(methyl)amino]-4-methylbenzenecarbothioamide (CID 55056927) is 2-[cyclohexylmethyl(methyl)amino]-4-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[cyclohexylmethyl(methyl)amino]-4-methylbenzenecarbothioamide?
The canonical SMILES for 2-[cyclohexylmethyl(methyl)amino]-4-methylbenzenecarbothioamide is Cc1ccc(C(N)=S)c(N(C)CC2CCCCC2)c1.
What is the InChIKey of 2-[cyclohexylmethyl(methyl)amino]-4-methylbenzenecarbothioamide?
The InChIKey is LLALADNRSUNEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-12-8-9-14(16(17)19)15(10-12)18(2)11-13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3,(H2,17,19).
What are the key properties of 2-[cyclohexylmethyl(methyl)amino]-4-methylbenzenecarbothioamide?
2-[cyclohexylmethyl(methyl)amino]-4-methylbenzenecarbothioamide has a molecular weight of 276.45 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexylmethyl(methyl)amino]-4-methylbenzenecarbothioamide is sourced from PubChem (CID 55056927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).