1-[(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea

C19H28N2O5S — CID 46885405

IUPAC1-[(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1SC1CCCCC1
InChIInChI=1S/C19H28N2O5S/c22-11-14-16(23)17(24)15(18(26-14)27-13-9-5-2-6-10-13)21-19(25)20-12-7-3-1-4-8-12/h1,3-4,7-8,13-18,22-24H,2,5-6,9-11H2,(H2,20,21,25)/t14-,15-,16-,17-,18-/m1/s1
InChIKeyWHOOIHVFTIGSRQ-DUQPFJRNSA-N
MW396.51 g/mol
LogP1.68
Rot. Bonds5

About 1-[(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea

1-[(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea (PubChem CID 46885405) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea
PubChem CID46885405
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name1-[(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1SC1CCCCC1
InChIInChI=1S/C19H28N2O5S/c22-11-14-16(23)17(24)15(18(26-14)27-13-9-5-2-6-10-13)21-19(25)20-12-7-3-1-4-8-12/h1,3-4,7-8,13-18,22-24H,2,5-6,9-11H2,(H2,20,21,25)/t14-,15-,16-,17-,18-/m1/s1
InChIKeyWHOOIHVFTIGSRQ-DUQPFJRNSA-N
XLogP1.68
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 1-[(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea with MolForge

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Launch Full Analysis

Related Compounds

1-phenyl-3-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]urea;hydrochloride
CID 57341312
1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea
CID 75367106
1-[[(2R,3S,4R)-3-hydroxy-4-(oxan-4-ylamino)oxolan-2-yl]methyl]-3-phenylurea
CID 75536767
1-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 90727408
1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
CID 25314420
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-piperidin-1-yloxolan-2-yl]methyl]-3-phenylurea
CID 28962117
1-[2,5-Dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea
CID 23275447
1-[2-[(2S,5R,6S)-5-[[anilino(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-3-propan-2-ylurea
CID 54639519
1-[2-[(2R,5S,6R)-5-[[anilino(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-3-propan-2-ylurea
CID 54639520
1-[2-[(2R,5R,6S)-5-[[anilino(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-3-propan-2-ylurea
CID 54639521
1-[2-[(2R,5R,6R)-5-[[anilino(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-3-propan-2-ylurea
CID 54639522
1-[2-[(2R,5S,6S)-5-[[anilino(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-3-propan-2-ylurea
CID 54639523

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea?
The IUPAC name of 1-[(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea (CID 46885405) is 1-[(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea?
The canonical SMILES for 1-[(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea is O=C(Nc1ccccc1)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1SC1CCCCC1.
What is the InChIKey of 1-[(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea?
The InChIKey is WHOOIHVFTIGSRQ-DUQPFJRNSA-N. The full InChI is InChI=1S/C19H28N2O5S/c22-11-14-16(23)17(24)15(18(26-14)27-13-9-5-2-6-10-13)21-19(25)20-12-7-3-1-4-8-12/h1,3-4,7-8,13-18,22-24H,2,5-6,9-11H2,(H2,20,21,25)/t14-,15-,16-,17-,18-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea?
1-[(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea has a molecular weight of 396.51 g/mol, XLogP of 1.68, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea is sourced from PubChem (CID 46885405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).