2-[(4-ethylcyclohexyl)methylamino]-3-methylbenzenecarbothioamide

C17H26N2S — CID 107108151

IUPAC2-[(4-ethylcyclohexyl)methylamino]-3-methylbenzenecarbothioamide
SMILESCCC1CCC(CNc2c(C)cccc2C(N)=S)CC1
InChIInChI=1S/C17H26N2S/c1-3-13-7-9-14(10-8-13)11-19-16-12(2)5-4-6-15(16)17(18)20/h4-6,13-14,19H,3,7-11H2,1-2H3,(H2,18,20)
InChIKeyWUEKXWBAHLLEMD-UHFFFAOYSA-N
MW290.48 g/mol
LogP4.26
Rot. Bonds5

About 2-[(4-ethylcyclohexyl)methylamino]-3-methylbenzenecarbothioamide

2-[(4-ethylcyclohexyl)methylamino]-3-methylbenzenecarbothioamide (PubChem CID 107108151) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is 2-[(4-ethylcyclohexyl)methylamino]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[(4-ethylcyclohexyl)methylamino]-3-methylbenzenecarbothioamide
PubChem CID107108151
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC Name2-[(4-ethylcyclohexyl)methylamino]-3-methylbenzenecarbothioamide
SMILESCCC1CCC(CNc2c(C)cccc2C(N)=S)CC1
InChIInChI=1S/C17H26N2S/c1-3-13-7-9-14(10-8-13)11-19-16-12(2)5-4-6-15(16)17(18)20/h4-6,13-14,19H,3,7-11H2,1-2H3,(H2,18,20)
InChIKeyWUEKXWBAHLLEMD-UHFFFAOYSA-N
XLogP4.26
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 54.26
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

2-[(4-ethylcyclohexyl)methylamino]-5-methylbenzenecarbothioamide
CID 107928838
3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107107914
2-(cyclobutylamino)-3-methylbenzenecarbothioamide
CID 107108196
3-methyl-2-(methylamino)benzenecarbothioamide
CID 107107657
2-(dicyclopropylmethylamino)-3-methylbenzenecarbothioamide
CID 107108014
3-methyl-2-(3-methylbutylamino)benzenecarbothioamide
CID 107107719
4-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide
CID 81278832
3-methyl-2-(2-phenylethylamino)benzenecarbothioamide
CID 107107742
2-(2-carbamothioyl-6-methylanilino)-N-methylacetamide
CID 107107850
3-methyl-2-(thiolan-3-ylamino)benzenecarbothioamide
CID 107108661
2-[(3-methoxy-2-methylpropyl)amino]-3-methylbenzenecarbothioamide
CID 107108165
3-methyl-2-(2-pyrrolidin-1-ylethylamino)benzenecarbothioamide
CID 107108207

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylcyclohexyl)methylamino]-3-methylbenzenecarbothioamide?
The IUPAC name of 2-[(4-ethylcyclohexyl)methylamino]-3-methylbenzenecarbothioamide (CID 107108151) is 2-[(4-ethylcyclohexyl)methylamino]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[(4-ethylcyclohexyl)methylamino]-3-methylbenzenecarbothioamide?
The canonical SMILES for 2-[(4-ethylcyclohexyl)methylamino]-3-methylbenzenecarbothioamide is CCC1CCC(CNc2c(C)cccc2C(N)=S)CC1.
What is the InChIKey of 2-[(4-ethylcyclohexyl)methylamino]-3-methylbenzenecarbothioamide?
The InChIKey is WUEKXWBAHLLEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2S/c1-3-13-7-9-14(10-8-13)11-19-16-12(2)5-4-6-15(16)17(18)20/h4-6,13-14,19H,3,7-11H2,1-2H3,(H2,18,20).
What are the key properties of 2-[(4-ethylcyclohexyl)methylamino]-3-methylbenzenecarbothioamide?
2-[(4-ethylcyclohexyl)methylamino]-3-methylbenzenecarbothioamide has a molecular weight of 290.48 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylcyclohexyl)methylamino]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 107108151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).