1-[(1R,2R)-2-methylsulfanylcyclohexyl]-3-[3-[(S)-methylsulfinyl]phenyl]urea

C15H22N2O2S2 — CID 97215586

IUPAC1-[(1R,2R)-2-methylsulfanylcyclohexyl]-3-[3-[(S)-methylsulfinyl]phenyl]urea
SMILESCS[C@@H]1CCCC[C@H]1NC(=O)Nc1cccc([S@](C)=O)c1
InChIInChI=1S/C15H22N2O2S2/c1-20-14-9-4-3-8-13(14)17-15(18)16-11-6-5-7-12(10-11)21(2)19/h5-7,10,13-14H,3-4,8-9H2,1-2H3,(H2,16,17,18)/t13-,14-,21+/m1/s1
InChIKeyPQINHLYQYLKAQI-LKBUQDJMSA-N
MW326.49 g/mol
LogP3.22
Rot. Bonds4

About 1-[(1R,2R)-2-methylsulfanylcyclohexyl]-3-[3-[(S)-methylsulfinyl]phenyl]urea

1-[(1R,2R)-2-methylsulfanylcyclohexyl]-3-[3-[(S)-methylsulfinyl]phenyl]urea (PubChem CID 97215586) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 1-[(1R,2R)-2-methylsulfanylcyclohexyl]-3-[3-[(S)-methylsulfinyl]phenyl]urea.

Molecular Properties

Compound Name1-[(1R,2R)-2-methylsulfanylcyclohexyl]-3-[3-[(S)-methylsulfinyl]phenyl]urea
PubChem CID97215586
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Name1-[(1R,2R)-2-methylsulfanylcyclohexyl]-3-[3-[(S)-methylsulfinyl]phenyl]urea
SMILESCS[C@@H]1CCCC[C@H]1NC(=O)Nc1cccc([S@](C)=O)c1
InChIInChI=1S/C15H22N2O2S2/c1-20-14-9-4-3-8-13(14)17-15(18)16-11-6-5-7-12(10-11)21(2)19/h5-7,10,13-14H,3-4,8-9H2,1-2H3,(H2,16,17,18)/t13-,14-,21+/m1/s1
InChIKeyPQINHLYQYLKAQI-LKBUQDJMSA-N
XLogP3.22
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,2R)-2-methylsulfanylcyclohexyl]-3-[3-[(S)-methylsulfinyl]phenyl]urea with MolForge

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Related Compounds

1-(1-cyclopentylpiperidin-4-yl)-3-(3-methylsulfinylphenyl)urea
CID 71978939
1-(3-acetylphenyl)-3-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]urea
CID 124504703
3-[(2-methylsulfanylcyclohexyl)carbamoyl]benzoic acid
CID 103866458
N-cyclohexyl-3-methylsulfinylaniline
CID 115744089
2-(3-methylsulfinylanilino)-2-oxoacetic acid
CID 21442505
1-[(1R,2R)-2-aminocyclohexyl]-3-(3-methylphenyl)urea
CID 93452802
1-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea
CID 97054229
1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea
CID 25360659
1-(3-chlorophenyl)-3-(2-hydroxycyclohexyl)urea
CID 3449806
2-[(2-methylsulfanylcyclohexyl)amino]-N-phenylpropanamide
CID 103902064
N-[(1R,2R)-2-methylsulfanylcyclooctyl]acetamide
CID 131884719
2-amino-N-(3-methylsulfinylphenyl)propanamide;hydrochloride
CID 119300630

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-methylsulfanylcyclohexyl]-3-[3-[(S)-methylsulfinyl]phenyl]urea?
The IUPAC name of 1-[(1R,2R)-2-methylsulfanylcyclohexyl]-3-[3-[(S)-methylsulfinyl]phenyl]urea (CID 97215586) is 1-[(1R,2R)-2-methylsulfanylcyclohexyl]-3-[3-[(S)-methylsulfinyl]phenyl]urea.
What is the SMILES notation for 1-[(1R,2R)-2-methylsulfanylcyclohexyl]-3-[3-[(S)-methylsulfinyl]phenyl]urea?
The canonical SMILES for 1-[(1R,2R)-2-methylsulfanylcyclohexyl]-3-[3-[(S)-methylsulfinyl]phenyl]urea is CS[C@@H]1CCCC[C@H]1NC(=O)Nc1cccc([S@](C)=O)c1.
What is the InChIKey of 1-[(1R,2R)-2-methylsulfanylcyclohexyl]-3-[3-[(S)-methylsulfinyl]phenyl]urea?
The InChIKey is PQINHLYQYLKAQI-LKBUQDJMSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-20-14-9-4-3-8-13(14)17-15(18)16-11-6-5-7-12(10-11)21(2)19/h5-7,10,13-14H,3-4,8-9H2,1-2H3,(H2,16,17,18)/t13-,14-,21+/m1/s1.
What are the key properties of 1-[(1R,2R)-2-methylsulfanylcyclohexyl]-3-[3-[(S)-methylsulfinyl]phenyl]urea?
1-[(1R,2R)-2-methylsulfanylcyclohexyl]-3-[3-[(S)-methylsulfinyl]phenyl]urea has a molecular weight of 326.49 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-methylsulfanylcyclohexyl]-3-[3-[(S)-methylsulfinyl]phenyl]urea is sourced from PubChem (CID 97215586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).