2-[[methyl-(3-methylcyclohexyl)amino]methyl]benzenecarbothioamide

C16H24N2S — CID 61448079

IUPAC2-[[methyl-(3-methylcyclohexyl)amino]methyl]benzenecarbothioamide
SMILESCC1CCCC(N(C)Cc2ccccc2C(N)=S)C1
InChIInChI=1S/C16H24N2S/c1-12-6-5-8-14(10-12)18(2)11-13-7-3-4-9-15(13)16(17)19/h3-4,7,9,12,14H,5-6,8,10-11H2,1-2H3,(H2,17,19)
InChIKeyLBLVTSJYYAEIIH-UHFFFAOYSA-N
MW276.45 g/mol
LogP3.33
Rot. Bonds4

About 2-[[methyl-(3-methylcyclohexyl)amino]methyl]benzenecarbothioamide

2-[[methyl-(3-methylcyclohexyl)amino]methyl]benzenecarbothioamide (PubChem CID 61448079) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 2-[[methyl-(3-methylcyclohexyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[[methyl-(3-methylcyclohexyl)amino]methyl]benzenecarbothioamide
PubChem CID61448079
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name2-[[methyl-(3-methylcyclohexyl)amino]methyl]benzenecarbothioamide
SMILESCC1CCCC(N(C)Cc2ccccc2C(N)=S)C1
InChIInChI=1S/C16H24N2S/c1-12-6-5-8-14(10-12)18(2)11-13-7-3-4-9-15(13)16(17)19/h3-4,7,9,12,14H,5-6,8,10-11H2,1-2H3,(H2,17,19)
InChIKeyLBLVTSJYYAEIIH-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
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-[[cyclohexyl(methyl)amino]methyl]benzenecarbothioamide
CID 24707191
N'-hydroxy-2-[[methyl-(3-methylcyclohexyl)amino]methyl]benzenecarboximidamide
CID 76904281
2-methyl-3-[[methyl-(3-methylcyclohexyl)amino]methyl]aniline
CID 61444227
2-fluoro-3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzenecarbothioamide
CID 107115542
N-[(2-hydrazinyl-3-pyridinyl)methyl]-N,3-dimethylcyclohexan-1-amine
CID 62472047
2-[(4-methylazepan-1-yl)methyl]benzenecarbothioamide
CID 63622416
2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]benzenecarbothioamide
CID 63683981
[2-[methyl-(3-methylcyclohexyl)amino]phenyl]methanol
CID 61446202
5-chloro-2-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide
CID 63520647
3-fluoro-N'-hydroxy-4-[[methyl-(3-methylcyclohexyl)amino]methyl]benzenecarboximidamide
CID 76904288
2-[[(2-bromophenyl)methyl-methylamino]methyl]benzenecarbothioamide
CID 61416527
2-[(3,5-dimethylcyclohexyl)oxymethyl]benzenecarbothioamide
CID 64728595

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-(3-methylcyclohexyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 2-[[methyl-(3-methylcyclohexyl)amino]methyl]benzenecarbothioamide (CID 61448079) is 2-[[methyl-(3-methylcyclohexyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-[[methyl-(3-methylcyclohexyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 2-[[methyl-(3-methylcyclohexyl)amino]methyl]benzenecarbothioamide is CC1CCCC(N(C)Cc2ccccc2C(N)=S)C1.
What is the InChIKey of 2-[[methyl-(3-methylcyclohexyl)amino]methyl]benzenecarbothioamide?
The InChIKey is LBLVTSJYYAEIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-12-6-5-8-14(10-12)18(2)11-13-7-3-4-9-15(13)16(17)19/h3-4,7,9,12,14H,5-6,8,10-11H2,1-2H3,(H2,17,19).
What are the key properties of 2-[[methyl-(3-methylcyclohexyl)amino]methyl]benzenecarbothioamide?
2-[[methyl-(3-methylcyclohexyl)amino]methyl]benzenecarbothioamide has a molecular weight of 276.45 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-(3-methylcyclohexyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 61448079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).