N-(4-methylsulfanylphenyl)-4-oxocyclohexane-1-carboxamide

C14H17NO2S — CID 115150357

IUPACN-(4-methylsulfanylphenyl)-4-oxocyclohexane-1-carboxamide
SMILESCSc1ccc(NC(=O)C2CCC(=O)CC2)cc1
InChIInChI=1S/C14H17NO2S/c1-18-13-8-4-11(5-9-13)15-14(17)10-2-6-12(16)7-3-10/h4-5,8-10H,2-3,6-7H2,1H3,(H,15,17)
InChIKeyANUIPBLCDXEMDH-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.11
Rot. Bonds3

About N-(4-methylsulfanylphenyl)-4-oxocyclohexane-1-carboxamide

N-(4-methylsulfanylphenyl)-4-oxocyclohexane-1-carboxamide (PubChem CID 115150357) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is N-(4-methylsulfanylphenyl)-4-oxocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(4-methylsulfanylphenyl)-4-oxocyclohexane-1-carboxamide
PubChem CID115150357
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC NameN-(4-methylsulfanylphenyl)-4-oxocyclohexane-1-carboxamide
SMILESCSc1ccc(NC(=O)C2CCC(=O)CC2)cc1
InChIInChI=1S/C14H17NO2S/c1-18-13-8-4-11(5-9-13)15-14(17)10-2-6-12(16)7-3-10/h4-5,8-10H,2-3,6-7H2,1H3,(H,15,17)
InChIKeyANUIPBLCDXEMDH-UHFFFAOYSA-N
XLogP3.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-methylsulfanylphenyl)cyclopentanecarboxamide
CID 9153516
4-amino-N-(4-methylsulfanylphenyl)cyclohexane-1-carboxamide
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N-[4-(dimethylamino)phenyl]-4-oxocyclohexane-1-carboxamide
CID 112520495
N,1-bis(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
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1-cyclopropylsulfonyl-N-(4-methylsulfanylphenyl)azetidine-3-carboxamide
CID 90513272
N-(4-propan-2-ylsulfanylphenyl)cyclopropanecarboxamide
CID 110778678
4-(cyclopropanecarbonylamino)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 5432749
N-(4-methylsulfanylphenyl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935217
5-[(4-methylsulfanylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102687584
N-(4-fluorophenyl)cyclopropanecarboxamide
CID 532027
4-(cyclohexanecarbonylamino)-N-[(4-methylsulfanylphenyl)methylideneamino]benzamide
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CID 9180398

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylphenyl)-4-oxocyclohexane-1-carboxamide?
The IUPAC name of N-(4-methylsulfanylphenyl)-4-oxocyclohexane-1-carboxamide (CID 115150357) is N-(4-methylsulfanylphenyl)-4-oxocyclohexane-1-carboxamide.
What is the SMILES notation for N-(4-methylsulfanylphenyl)-4-oxocyclohexane-1-carboxamide?
The canonical SMILES for N-(4-methylsulfanylphenyl)-4-oxocyclohexane-1-carboxamide is CSc1ccc(NC(=O)C2CCC(=O)CC2)cc1.
What is the InChIKey of N-(4-methylsulfanylphenyl)-4-oxocyclohexane-1-carboxamide?
The InChIKey is ANUIPBLCDXEMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-18-13-8-4-11(5-9-13)15-14(17)10-2-6-12(16)7-3-10/h4-5,8-10H,2-3,6-7H2,1H3,(H,15,17).
What are the key properties of N-(4-methylsulfanylphenyl)-4-oxocyclohexane-1-carboxamide?
N-(4-methylsulfanylphenyl)-4-oxocyclohexane-1-carboxamide has a molecular weight of 263.36 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylphenyl)-4-oxocyclohexane-1-carboxamide is sourced from PubChem (CID 115150357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).