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

C15H20N2O3S — CID 63042817

IUPAC3-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCSc1cccc(NC(=O)NC2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C15H20N2O3S/c1-21-13-7-3-6-12(9-13)17-15(20)16-11-5-2-4-10(8-11)14(18)19/h3,6-7,9-11H,2,4-5,8H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyOIBZTXSRPQYLBU-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.17
Rot. Bonds4

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

3-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 63042817) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID63042817
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCSc1cccc(NC(=O)NC2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C15H20N2O3S/c1-21-13-7-3-6-12(9-13)17-15(20)16-11-5-2-4-10(8-11)14(18)19/h3,6-7,9-11H,2,4-5,8H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyOIBZTXSRPQYLBU-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

4-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61183412
1-cyclododecyl-3-(3-methylsulfanylphenyl)urea
CID 17087586
1-cyclopentyl-3-(3-methylsulfanylphenyl)thiourea
CID 116507255
(3R)-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121226
1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318366
(3S)-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81125642
N-cyclohexyl-N'-(3-methylsulfanylphenyl)oxamide
CID 18588616
cis-(1R,3S)-3-(phenylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106321479
cis-(1R,3S)-3-[(3-carbamoylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106320365
3-[(4-methoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63043293
1-[(1R,3R)-3-methylcyclohexyl]-3-phenylurea
CID 41098100
1-(2,3-dihydro-1H-inden-1-yl)-3-(3-methylsulfanylphenyl)urea
CID 4508008

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 63042817) is 3-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid is CSc1cccc(NC(=O)NC2CCCC(C(=O)O)C2)c1.
What is the InChIKey of 3-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is OIBZTXSRPQYLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-21-13-7-3-6-12(9-13)17-15(20)16-11-5-2-4-10(8-11)14(18)19/h3,6-7,9-11H,2,4-5,8H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
3-[(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 3-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63042817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).