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

C19H29NOS — CID 6918816

IUPAC1-(2-ethylbutyl)-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide
SMILESCCC(CC)CC1(C(=O)Nc2ccccc2S)CCCCC1
InChIInChI=1S/C19H29NOS/c1-3-15(4-2)14-19(12-8-5-9-13-19)18(21)20-16-10-6-7-11-17(16)22/h6-7,10-11,15,22H,3-5,8-9,12-14H2,1-2H3,(H,20,21)
InChIKeyOVRLABAFXJPIMU-UHFFFAOYSA-N
MW319.51 g/mol
LogP5.69
Rot. Bonds6

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

1-(2-ethylbutyl)-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide (PubChem CID 6918816) has the molecular formula C19H29NOS and a molecular weight of 319.51 g/mol. Its IUPAC name is 1-(2-ethylbutyl)-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(2-ethylbutyl)-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide
PubChem CID6918816
Molecular FormulaC19H29NOS
Molecular Weight319.51 g/mol
Exact Mass319.20
IUPAC Name1-(2-ethylbutyl)-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide
SMILESCCC(CC)CC1(C(=O)Nc2ccccc2S)CCCCC1
InChIInChI=1S/C19H29NOS/c1-3-15(4-2)14-19(12-8-5-9-13-19)18(21)20-16-10-6-7-11-17(16)22/h6-7,10-11,15,22H,3-5,8-9,12-14H2,1-2H3,(H,20,21)
InChIKeyOVRLABAFXJPIMU-UHFFFAOYSA-N
XLogP5.69
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.51
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutyl)-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-(2-ethylbutyl)-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide (CID 6918816) is 1-(2-ethylbutyl)-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(2-ethylbutyl)-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-(2-ethylbutyl)-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide is CCC(CC)CC1(C(=O)Nc2ccccc2S)CCCCC1.
What is the InChIKey of 1-(2-ethylbutyl)-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide?
The InChIKey is OVRLABAFXJPIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NOS/c1-3-15(4-2)14-19(12-8-5-9-13-19)18(21)20-16-10-6-7-11-17(16)22/h6-7,10-11,15,22H,3-5,8-9,12-14H2,1-2H3,(H,20,21).
What are the key properties of 1-(2-ethylbutyl)-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide?
1-(2-ethylbutyl)-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide has a molecular weight of 319.51 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 6918816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).