4-[methyl-(3-methylsulfanylphenyl)carbamoyl]cyclohexane-1-carboxylic acid

C16H21NO3S — CID 120674140

IUPAC4-[methyl-(3-methylsulfanylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCSc1cccc(N(C)C(=O)C2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C16H21NO3S/c1-17(13-4-3-5-14(10-13)21-2)15(18)11-6-8-12(9-7-11)16(19)20/h3-5,10-12H,6-9H2,1-2H3,(H,19,20)
InChIKeyUKNKPNWVEWPYMQ-UHFFFAOYSA-N
MW307.41 g/mol
LogP3.26
Rot. Bonds4

About 4-[methyl-(3-methylsulfanylphenyl)carbamoyl]cyclohexane-1-carboxylic acid

4-[methyl-(3-methylsulfanylphenyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120674140) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 4-[methyl-(3-methylsulfanylphenyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[methyl-(3-methylsulfanylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120674140
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name4-[methyl-(3-methylsulfanylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCSc1cccc(N(C)C(=O)C2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C16H21NO3S/c1-17(13-4-3-5-14(10-13)21-2)15(18)11-6-8-12(9-7-11)16(19)20/h3-5,10-12H,6-9H2,1-2H3,(H,19,20)
InChIKeyUKNKPNWVEWPYMQ-UHFFFAOYSA-N
XLogP3.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-hydroxyphenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 107737513
4-[methyl(phenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 55237916
3-[(3-fluorophenyl)-methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103550637
(3R)-N-methyl-1-(3-methylsulfanylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 34319195
3-[(3-fluorophenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783681
N-[3-(aminomethyl)phenyl]-N-methylcyclopropanecarboxamide
CID 62970436
(2S)-N-methyl-N-(3-methylsulfanylphenyl)-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide
CID 124844840
1-N,4-N-bis(3,4-difluorophenyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide
CID 167980780
4-[methyl(1H-pyrrol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 115165543
4-[(3-chloro-4-methoxyphenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120674248
4-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61183412
N-(3-bromophenyl)-N-methyl-4-(methylamino)cyclohexane-1-carboxamide
CID 115150649

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(3-methylsulfanylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[methyl-(3-methylsulfanylphenyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 120674140) is 4-[methyl-(3-methylsulfanylphenyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[methyl-(3-methylsulfanylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[methyl-(3-methylsulfanylphenyl)carbamoyl]cyclohexane-1-carboxylic acid is CSc1cccc(N(C)C(=O)C2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 4-[methyl-(3-methylsulfanylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is UKNKPNWVEWPYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-17(13-4-3-5-14(10-13)21-2)15(18)11-6-8-12(9-7-11)16(19)20/h3-5,10-12H,6-9H2,1-2H3,(H,19,20).
What are the key properties of 4-[methyl-(3-methylsulfanylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
4-[methyl-(3-methylsulfanylphenyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 307.41 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(3-methylsulfanylphenyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120674140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).