2-[(4-ethylcyclohexyl)methylamino]-5-methylbenzenecarbothioamide

C17H26N2S — CID 107928838

IUPAC2-[(4-ethylcyclohexyl)methylamino]-5-methylbenzenecarbothioamide
SMILESCCC1CCC(CNc2ccc(C)cc2C(N)=S)CC1
InChIInChI=1S/C17H26N2S/c1-3-13-5-7-14(8-6-13)11-19-16-9-4-12(2)10-15(16)17(18)20/h4,9-10,13-14,19H,3,5-8,11H2,1-2H3,(H2,18,20)
InChIKeyGMFJMOXCVDDUNA-UHFFFAOYSA-N
MW290.48 g/mol
LogP4.26
Rot. Bonds5

About 2-[(4-ethylcyclohexyl)methylamino]-5-methylbenzenecarbothioamide

2-[(4-ethylcyclohexyl)methylamino]-5-methylbenzenecarbothioamide (PubChem CID 107928838) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is 2-[(4-ethylcyclohexyl)methylamino]-5-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[(4-ethylcyclohexyl)methylamino]-5-methylbenzenecarbothioamide
PubChem CID107928838
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC Name2-[(4-ethylcyclohexyl)methylamino]-5-methylbenzenecarbothioamide
SMILESCCC1CCC(CNc2ccc(C)cc2C(N)=S)CC1
InChIInChI=1S/C17H26N2S/c1-3-13-5-7-14(8-6-13)11-19-16-9-4-12(2)10-15(16)17(18)20/h4,9-10,13-14,19H,3,5-8,11H2,1-2H3,(H2,18,20)
InChIKeyGMFJMOXCVDDUNA-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-(3-cyclopropylpropylamino)-5-methylbenzenecarbothioamide
CID 107929313
2-(ethylamino)-5-methylbenzenecarbothioamide
CID 107928326
2-[(4-ethylcyclohexyl)methylamino]-3-methylbenzenecarbothioamide
CID 107108151
2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide
CID 107928610
5-methyl-2-[(4-methylcyclohexyl)methylamino]benzoic acid
CID 55225101
N-(cyclopropylmethyl)-2-[1-(dipropylamino)ethenyl]-4-methylaniline
CID 143013293
2-(cyclobutylmethylamino)-5-methylbenzoic acid
CID 62514472
[2-(cyclopropylmethylamino)-5-methylphenyl]-phenylmethanone
CID 163846803
2-(2-methoxypropylamino)-5-methylbenzenecarbothioamide
CID 107929339
5-methyl-2-[(1-methylcyclobutyl)methylamino]benzenecarbothioamide
CID 114108061
4-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide
CID 81278832
5-methyl-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 107928901

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylcyclohexyl)methylamino]-5-methylbenzenecarbothioamide?
The IUPAC name of 2-[(4-ethylcyclohexyl)methylamino]-5-methylbenzenecarbothioamide (CID 107928838) is 2-[(4-ethylcyclohexyl)methylamino]-5-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[(4-ethylcyclohexyl)methylamino]-5-methylbenzenecarbothioamide?
The canonical SMILES for 2-[(4-ethylcyclohexyl)methylamino]-5-methylbenzenecarbothioamide is CCC1CCC(CNc2ccc(C)cc2C(N)=S)CC1.
What is the InChIKey of 2-[(4-ethylcyclohexyl)methylamino]-5-methylbenzenecarbothioamide?
The InChIKey is GMFJMOXCVDDUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2S/c1-3-13-5-7-14(8-6-13)11-19-16-9-4-12(2)10-15(16)17(18)20/h4,9-10,13-14,19H,3,5-8,11H2,1-2H3,(H2,18,20).
What are the key properties of 2-[(4-ethylcyclohexyl)methylamino]-5-methylbenzenecarbothioamide?
2-[(4-ethylcyclohexyl)methylamino]-5-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]-5-methylbenzenecarbothioamide is sourced from PubChem (CID 107928838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).