2-(cyclohexylmethylamino)benzenecarbothioamide

C14H20N2S — CID 43371658

IUPAC2-(cyclohexylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccccc1NCC1CCCCC1
InChIInChI=1S/C14H20N2S/c15-14(17)12-8-4-5-9-13(12)16-10-11-6-2-1-3-7-11/h4-5,8-9,11,16H,1-3,6-7,10H2,(H2,15,17)
InChIKeyYJFXZAXGWHPLFG-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.31
Rot. Bonds4

About 2-(cyclohexylmethylamino)benzenecarbothioamide

2-(cyclohexylmethylamino)benzenecarbothioamide (PubChem CID 43371658) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 2-(cyclohexylmethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-(cyclohexylmethylamino)benzenecarbothioamide
PubChem CID43371658
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name2-(cyclohexylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccccc1NCC1CCCCC1
InChIInChI=1S/C14H20N2S/c15-14(17)12-8-4-5-9-13(12)16-10-11-6-2-1-3-7-11/h4-5,8-9,11,16H,1-3,6-7,10H2,(H2,15,17)
InChIKeyYJFXZAXGWHPLFG-UHFFFAOYSA-N
XLogP3.31
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(cyclohexylmethylamino)benzoate
CID 43087805
methyl 2-(cyclopentylmethylamino)benzoate
CID 55030315
2-amino-3-(cyclobutylmethylamino)benzamide
CID 115544780
N-(2-carbamothioylphenyl)cyclopentanecarboxamide
CID 24703566
2-chloro-N-(cyclopentylmethyl)aniline
CID 61344994
2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515863
3-bromo-4-(cyclopentylmethylamino)benzenecarbothioamide
CID 82805006
2-(2-fluoroethylamino)benzenecarbothioamide
CID 130504409
N-(cyclopentylmethoxy)-2-(oxan-4-ylmethylamino)benzamide
CID 11438981
2-(2-carbamothioylphenoxy)-N-(cyclopentylmethyl)acetamide
CID 43371246
2-[(cyclohexylmethylamino)methyl]benzamide
CID 43371551
2-[(4-ethylcyclohexyl)methylamino]-5-methylbenzenecarbothioamide
CID 107928838

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethylamino)benzenecarbothioamide?
The IUPAC name of 2-(cyclohexylmethylamino)benzenecarbothioamide (CID 43371658) is 2-(cyclohexylmethylamino)benzenecarbothioamide.
What is the SMILES notation for 2-(cyclohexylmethylamino)benzenecarbothioamide?
The canonical SMILES for 2-(cyclohexylmethylamino)benzenecarbothioamide is NC(=S)c1ccccc1NCC1CCCCC1.
What is the InChIKey of 2-(cyclohexylmethylamino)benzenecarbothioamide?
The InChIKey is YJFXZAXGWHPLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c15-14(17)12-8-4-5-9-13(12)16-10-11-6-2-1-3-7-11/h4-5,8-9,11,16H,1-3,6-7,10H2,(H2,15,17).
What are the key properties of 2-(cyclohexylmethylamino)benzenecarbothioamide?
2-(cyclohexylmethylamino)benzenecarbothioamide has a molecular weight of 248.39 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethylamino)benzenecarbothioamide is sourced from PubChem (CID 43371658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).