2-[[cyclohexyl(methyl)amino]methyl]benzenecarbothioamide

C15H22N2S — CID 24707191

IUPAC2-[[cyclohexyl(methyl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1ccccc1C(N)=S)C1CCCCC1
InChIInChI=1S/C15H22N2S/c1-17(13-8-3-2-4-9-13)11-12-7-5-6-10-14(12)15(16)18/h5-7,10,13H,2-4,8-9,11H2,1H3,(H2,16,18)
InChIKeyFDOCAIVHXFXVHB-UHFFFAOYSA-N
MW262.42 g/mol
LogP3.09
Rot. Bonds4

About 2-[[cyclohexyl(methyl)amino]methyl]benzenecarbothioamide

2-[[cyclohexyl(methyl)amino]methyl]benzenecarbothioamide (PubChem CID 24707191) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 2-[[cyclohexyl(methyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[[cyclohexyl(methyl)amino]methyl]benzenecarbothioamide
PubChem CID24707191
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name2-[[cyclohexyl(methyl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1ccccc1C(N)=S)C1CCCCC1
InChIInChI=1S/C15H22N2S/c1-17(13-8-3-2-4-9-13)11-12-7-5-6-10-14(12)15(16)18/h5-7,10,13H,2-4,8-9,11H2,1H3,(H2,16,18)
InChIKeyFDOCAIVHXFXVHB-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
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-[[methyl-(3-methylcyclohexyl)amino]methyl]benzenecarbothioamide
CID 61448079
2-[[cyclopentyl(methyl)amino]methyl]aniline
CID 43266778
2-fluoro-3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzenecarbothioamide
CID 107115542
2-[[cyclopropyl(methyl)amino]methyl]-5-fluorobenzenecarbothioamide
CID 63292626
2-[cyclohexyl(ethyl)amino]benzenecarbothioamide
CID 28601827
N'-hydroxy-2-[[methyl-(3-methylcyclohexyl)amino]methyl]benzenecarboximidamide
CID 76904281
4-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788695
[2-[[cyclohexyl(methyl)amino]methyl]phenyl] selenohypobromite
CID 102064196
2-[[(2-bromophenyl)methyl-methylamino]methyl]benzenecarbothioamide
CID 61416527
2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-1-propan-2-ylguanidine
CID 111077965
1-tert-butyl-2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]guanidine
CID 111077961
N-[(2-methanehydrazonoylphenyl)methyl]-N-methylcyclohexanamine
CID 168529451

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclohexyl(methyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 2-[[cyclohexyl(methyl)amino]methyl]benzenecarbothioamide (CID 24707191) is 2-[[cyclohexyl(methyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-[[cyclohexyl(methyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 2-[[cyclohexyl(methyl)amino]methyl]benzenecarbothioamide is CN(Cc1ccccc1C(N)=S)C1CCCCC1.
What is the InChIKey of 2-[[cyclohexyl(methyl)amino]methyl]benzenecarbothioamide?
The InChIKey is FDOCAIVHXFXVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-17(13-8-3-2-4-9-13)11-12-7-5-6-10-14(12)15(16)18/h5-7,10,13H,2-4,8-9,11H2,1H3,(H2,16,18).
What are the key properties of 2-[[cyclohexyl(methyl)amino]methyl]benzenecarbothioamide?
2-[[cyclohexyl(methyl)amino]methyl]benzenecarbothioamide has a molecular weight of 262.42 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclohexyl(methyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 24707191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).