1-(2-ethylbutyl)-N-(2-methylsulfanylphenyl)cyclohexane-1-carboxamide

C20H31NOS — CID 10568674

IUPAC1-(2-ethylbutyl)-N-(2-methylsulfanylphenyl)cyclohexane-1-carboxamide
SMILESCCC(CC)CC1(C(=O)Nc2ccccc2SC)CCCCC1
InChIInChI=1S/C20H31NOS/c1-4-16(5-2)15-20(13-9-6-10-14-20)19(22)21-17-11-7-8-12-18(17)23-3/h7-8,11-12,16H,4-6,9-10,13-15H2,1-3H3,(H,21,22)
InChIKeyJCWKIXCQNJUJNF-UHFFFAOYSA-N
MW333.54 g/mol
LogP6.12
Rot. Bonds7

About 1-(2-ethylbutyl)-N-(2-methylsulfanylphenyl)cyclohexane-1-carboxamide

1-(2-ethylbutyl)-N-(2-methylsulfanylphenyl)cyclohexane-1-carboxamide (PubChem CID 10568674) has the molecular formula C20H31NOS and a molecular weight of 333.54 g/mol. Its IUPAC name is 1-(2-ethylbutyl)-N-(2-methylsulfanylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(2-ethylbutyl)-N-(2-methylsulfanylphenyl)cyclohexane-1-carboxamide
PubChem CID10568674
Molecular FormulaC20H31NOS
Molecular Weight333.54 g/mol
Exact Mass333.21
IUPAC Name1-(2-ethylbutyl)-N-(2-methylsulfanylphenyl)cyclohexane-1-carboxamide
SMILESCCC(CC)CC1(C(=O)Nc2ccccc2SC)CCCCC1
InChIInChI=1S/C20H31NOS/c1-4-16(5-2)15-20(13-9-6-10-14-20)19(22)21-17-11-7-8-12-18(17)23-3/h7-8,11-12,16H,4-6,9-10,13-15H2,1-3H3,(H,21,22)
InChIKeyJCWKIXCQNJUJNF-UHFFFAOYSA-N
XLogP6.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.54
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutyl)-N-(2-methylsulfanylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-(2-ethylbutyl)-N-(2-methylsulfanylphenyl)cyclohexane-1-carboxamide (CID 10568674) is 1-(2-ethylbutyl)-N-(2-methylsulfanylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(2-ethylbutyl)-N-(2-methylsulfanylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-(2-ethylbutyl)-N-(2-methylsulfanylphenyl)cyclohexane-1-carboxamide is CCC(CC)CC1(C(=O)Nc2ccccc2SC)CCCCC1.
What is the InChIKey of 1-(2-ethylbutyl)-N-(2-methylsulfanylphenyl)cyclohexane-1-carboxamide?
The InChIKey is JCWKIXCQNJUJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NOS/c1-4-16(5-2)15-20(13-9-6-10-14-20)19(22)21-17-11-7-8-12-18(17)23-3/h7-8,11-12,16H,4-6,9-10,13-15H2,1-3H3,(H,21,22).
What are the key properties of 1-(2-ethylbutyl)-N-(2-methylsulfanylphenyl)cyclohexane-1-carboxamide?
1-(2-ethylbutyl)-N-(2-methylsulfanylphenyl)cyclohexane-1-carboxamide has a molecular weight of 333.54 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)-N-(2-methylsulfanylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 10568674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).