2-[cyclohexylmethyl(methyl)amino]benzenecarbothioamide

C15H22N2S — CID 54948078

IUPAC2-[cyclohexylmethyl(methyl)amino]benzenecarbothioamide
SMILESCN(CC1CCCCC1)c1ccccc1C(N)=S
InChIInChI=1S/C15H22N2S/c1-17(11-12-7-3-2-4-8-12)14-10-6-5-9-13(14)15(16)18/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H2,16,18)
InChIKeyZTXYSZUTKSXCSJ-UHFFFAOYSA-N
MW262.42 g/mol
LogP3.34
Rot. Bonds4

About 2-[cyclohexylmethyl(methyl)amino]benzenecarbothioamide

2-[cyclohexylmethyl(methyl)amino]benzenecarbothioamide (PubChem CID 54948078) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 2-[cyclohexylmethyl(methyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-[cyclohexylmethyl(methyl)amino]benzenecarbothioamide
PubChem CID54948078
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name2-[cyclohexylmethyl(methyl)amino]benzenecarbothioamide
SMILESCN(CC1CCCCC1)c1ccccc1C(N)=S
InChIInChI=1S/C15H22N2S/c1-17(11-12-7-3-2-4-8-12)14-10-6-5-9-13(14)15(16)18/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H2,16,18)
InChIKeyZTXYSZUTKSXCSJ-UHFFFAOYSA-N
XLogP3.34
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 53.34
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]-4-methylbenzenecarbothioamide
CID 55056927
2-[cyclohexylmethyl(methyl)amino]benzoic acid
CID 61446190
2-[cyclopentylmethyl(methyl)amino]benzoic acid
CID 63632821
2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide
CID 79513340
2-[cyclopentylmethyl(methyl)amino]-4-methoxybenzenecarbothioamide
CID 81306773
1-[2-[cyclohexylmethyl(methyl)amino]phenyl]propan-1-ol
CID 112678870
2-[cyclohexyl(ethyl)amino]benzenecarbothioamide
CID 28601827
2-[cyclobutylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide
CID 79519658
5-chloro-2-[cyclopropylmethyl(methyl)amino]benzenecarbothioamide
CID 62493684
4-[cyclohexylmethyl(methyl)amino]-3-fluorobenzenecarbothioamide
CID 61447014
(1S)-1-[2-[cyclohexylmethyl(methyl)amino]phenyl]ethanol
CID 78940236
(1S)-1-[2-[cyclopentylmethyl(methyl)amino]phenyl]ethanol
CID 55247704

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexylmethyl(methyl)amino]benzenecarbothioamide?
The IUPAC name of 2-[cyclohexylmethyl(methyl)amino]benzenecarbothioamide (CID 54948078) is 2-[cyclohexylmethyl(methyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-[cyclohexylmethyl(methyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-[cyclohexylmethyl(methyl)amino]benzenecarbothioamide is CN(CC1CCCCC1)c1ccccc1C(N)=S.
What is the InChIKey of 2-[cyclohexylmethyl(methyl)amino]benzenecarbothioamide?
The InChIKey is ZTXYSZUTKSXCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-17(11-12-7-3-2-4-8-12)14-10-6-5-9-13(14)15(16)18/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H2,16,18).
What are the key properties of 2-[cyclohexylmethyl(methyl)amino]benzenecarbothioamide?
2-[cyclohexylmethyl(methyl)amino]benzenecarbothioamide has a molecular weight of 262.42 g/mol, XLogP of 3.34, 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]benzenecarbothioamide is sourced from PubChem (CID 54948078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).