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

C15H20N2O3S — CID 61183412

IUPAC4-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCSc1cccc(NC(=O)NC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C15H20N2O3S/c1-21-13-4-2-3-12(9-13)17-15(20)16-11-7-5-10(6-8-11)14(18)19/h2-4,9-11H,5-8H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyAGPPMQGEPBXAMM-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.17
Rot. Bonds4

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

4-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 61183412) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 4-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID61183412
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name4-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCSc1cccc(NC(=O)NC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C15H20N2O3S/c1-21-13-4-2-3-12(9-13)17-15(20)16-11-7-5-10(6-8-11)14(18)19/h2-4,9-11H,5-8H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyAGPPMQGEPBXAMM-UHFFFAOYSA-N
XLogP3.17
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63042817
1-cyclododecyl-3-(3-methylsulfanylphenyl)urea
CID 17087586
4-[(3-methoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61190108
4-[[3-(difluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122078754
4-[(3-phenoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122084514
1-[1-(furan-3-carbonyl)piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea
CID 55696964
4-[[3-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122079391
N-cyclohexyl-N'-(3-methylsulfanylphenyl)oxamide
CID 18588616
4-[(3-thiophen-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122078651
cis-(1R,3S)-3-(phenylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106321479
1-cyclopropyl-3-(3-methylphenyl)urea
CID 841579
1-cyclopentyl-3-(3-methylsulfanylphenyl)thiourea
CID 116507255

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 61183412) is 4-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid is CSc1cccc(NC(=O)NC2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 4-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is AGPPMQGEPBXAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-21-13-4-2-3-12(9-13)17-15(20)16-11-7-5-10(6-8-11)14(18)19/h2-4,9-11H,5-8H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
4-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 308.40 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61183412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).