1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]urea

C14H19F5N2O2S — CID 98285792

IUPAC1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]urea
SMILESO=C(Nc1ccc(S(F)(F)(F)(F)F)cc1)N[C@H]1CCCC[C@@H]1CO
InChIInChI=1S/C14H19F5N2O2S/c15-24(16,17,18,19)12-7-5-11(6-8-12)20-14(23)21-13-4-2-1-3-10(13)9-22/h5-8,10,13,22H,1-4,9H2,(H2,20,21,23)/t10-,13+/m1/s1
InChIKeyDYEKOCOQMUNRSV-MFKMUULPSA-N
MW374.38 g/mol
LogP5.02
Rot. Bonds4

About 1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]urea

1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]urea (PubChem CID 98285792) has the molecular formula C14H19F5N2O2S and a molecular weight of 374.38 g/mol. Its IUPAC name is 1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]urea
PubChem CID98285792
Molecular FormulaC14H19F5N2O2S
Molecular Weight374.38 g/mol
Exact Mass374.11
IUPAC Name1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]urea
SMILESO=C(Nc1ccc(S(F)(F)(F)(F)F)cc1)N[C@H]1CCCC[C@@H]1CO
InChIInChI=1S/C14H19F5N2O2S/c15-24(16,17,18,19)12-7-5-11(6-8-12)20-14(23)21-13-4-2-1-3-10(13)9-22/h5-8,10,13,22H,1-4,9H2,(H2,20,21,23)/t10-,13+/m1/s1
InChIKeyDYEKOCOQMUNRSV-MFKMUULPSA-N
XLogP5.02
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.38
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 103716143
1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]urea
CID 96525263
1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 96569829
1-(3-chloro-4-cyanophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111636109
1-[2-(hydroxymethyl)cyclohexyl]-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)urea
CID 111840817
N-[2-(hydroxymethyl)cyclohexyl]-N'-[4-(trifluoromethyl)phenyl]oxamide
CID 111840921
1-[3-[ethyl(methyl)amino]phenyl]-3-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]urea
CID 129378352
1-[2-(hydroxymethyl)cyclopentyl]-3-(3-methoxyphenyl)urea
CID 103709893
1-(2,4-difluorophenyl)-3-[2-(hydroxymethyl)cyclopentyl]urea
CID 103710023
1-(2,5-dichlorophenyl)-3-[2-(hydroxymethyl)cyclopentyl]urea
CID 103709932
1-(2,4-dimethylphenyl)-3-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]urea
CID 96569546
1-(2-cyano-4-fluorophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111926835

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]urea?
The IUPAC name of 1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]urea (CID 98285792) is 1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]urea.
What is the SMILES notation for 1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]urea?
The canonical SMILES for 1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]urea is O=C(Nc1ccc(S(F)(F)(F)(F)F)cc1)N[C@H]1CCCC[C@@H]1CO.
What is the InChIKey of 1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]urea?
The InChIKey is DYEKOCOQMUNRSV-MFKMUULPSA-N. The full InChI is InChI=1S/C14H19F5N2O2S/c15-24(16,17,18,19)12-7-5-11(6-8-12)20-14(23)21-13-4-2-1-3-10(13)9-22/h5-8,10,13,22H,1-4,9H2,(H2,20,21,23)/t10-,13+/m1/s1.
What are the key properties of 1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]urea?
1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]urea has a molecular weight of 374.38 g/mol, XLogP of 5.02, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]urea is sourced from PubChem (CID 98285792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).