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

C17H25NOS — CID 10062888

IUPAC1-butyl-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide
SMILESCCCCC1(C(=O)Nc2ccccc2S)CCCCC1
InChIInChI=1S/C17H25NOS/c1-2-3-11-17(12-7-4-8-13-17)16(19)18-14-9-5-6-10-15(14)20/h5-6,9-10,20H,2-4,7-8,11-13H2,1H3,(H,18,19)
InChIKeyRPOWLQXTRJDTQA-UHFFFAOYSA-N
MW291.46 g/mol
LogP5.05
Rot. Bonds5

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

1-butyl-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide (PubChem CID 10062888) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is 1-butyl-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-butyl-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide
PubChem CID10062888
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC Name1-butyl-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide
SMILESCCCCC1(C(=O)Nc2ccccc2S)CCCCC1
InChIInChI=1S/C17H25NOS/c1-2-3-11-17(12-7-4-8-13-17)16(19)18-14-9-5-6-10-15(14)20/h5-6,9-10,20H,2-4,7-8,11-13H2,1H3,(H,18,19)
InChIKeyRPOWLQXTRJDTQA-UHFFFAOYSA-N
XLogP5.05
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.46
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 6918540
CID 6918540
CID 6918816
CID 6918816
CID 11449823
CID 11449823
CID 316235
CID 316235
CID 880922
CID 880922
CID 11220728
CID 11220728
CID 971362
CID 971362
CID 2118495
CID 2118495
CID 57519513
CID 57519513
CID 881352
CID 881352
CID 900782
CID 900782
CID 2219569
CID 2219569

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-butyl-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide (CID 10062888) is 1-butyl-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-butyl-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-butyl-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide is CCCCC1(C(=O)Nc2ccccc2S)CCCCC1.
What is the InChIKey of 1-butyl-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide?
The InChIKey is RPOWLQXTRJDTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-2-3-11-17(12-7-4-8-13-17)16(19)18-14-9-5-6-10-15(14)20/h5-6,9-10,20H,2-4,7-8,11-13H2,1H3,(H,18,19).
What are the key properties of 1-butyl-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide?
1-butyl-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide has a molecular weight of 291.46 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 10062888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).