1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]urea

C16H32N2O3S — CID 97054897

IUPAC1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]urea
SMILESCC(C)(C)[S@@](=O)CCNC(=O)N[C@](C)(CO)C1CCCCC1
InChIInChI=1S/C16H32N2O3S/c1-15(2,3)22(21)11-10-17-14(20)18-16(4,12-19)13-8-6-5-7-9-13/h13,19H,5-12H2,1-4H3,(H2,17,18,20)/t16-,22+/m1/s1
InChIKeyAZJWWTJCGRELHA-ZHRRBRCNSA-N
MW332.51 g/mol
LogP2.16
Rot. Bonds6

About 1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]urea

1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]urea (PubChem CID 97054897) has the molecular formula C16H32N2O3S and a molecular weight of 332.51 g/mol. Its IUPAC name is 1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]urea.

Molecular Properties

Compound Name1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]urea
PubChem CID97054897
Molecular FormulaC16H32N2O3S
Molecular Weight332.51 g/mol
Exact Mass332.21
IUPAC Name1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]urea
SMILESCC(C)(C)[S@@](=O)CCNC(=O)N[C@](C)(CO)C1CCCCC1
InChIInChI=1S/C16H32N2O3S/c1-15(2,3)22(21)11-10-17-14(20)18-16(4,12-19)13-8-6-5-7-9-13/h13,19H,5-12H2,1-4H3,(H2,17,18,20)/t16-,22+/m1/s1
InChIKeyAZJWWTJCGRELHA-ZHRRBRCNSA-N
XLogP2.16
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]urea with MolForge

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Related Compounds

1-(2-cyclohexyl-1-hydroxypropan-2-yl)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea
CID 75378759
1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[2-(oxan-2-yl)ethyl]urea
CID 110025019
1-(2-cyclohexyl-1-hydroxypropan-2-yl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
CID 71855980
1-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea
CID 97054606
1-[(2R)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(3S)-3-methylsulfanylbutyl]urea
CID 97321317
1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(3R)-3-methylsulfanylbutyl]urea
CID 97321320
N-(2-cyclohexyl-1-hydroxypropan-2-yl)-2-thiomorpholin-4-ylpropanamide
CID 86792246
(3R)-N-[(2R)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-hydroxy-4-methylpentanamide
CID 99704485
1-(2-cyclohexyl-1-hydroxypropan-2-yl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]urea
CID 84586574
1-(2-cyclohexyl-1-hydroxypropan-2-yl)-3-(1,5-dimethyltriazol-4-yl)urea
CID 128796050
1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]urea
CID 97227549
1-[(2R)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea
CID 97222998

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]urea?
The IUPAC name of 1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]urea (CID 97054897) is 1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]urea.
What is the SMILES notation for 1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]urea?
The canonical SMILES for 1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]urea is CC(C)(C)[S@@](=O)CCNC(=O)N[C@](C)(CO)C1CCCCC1.
What is the InChIKey of 1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]urea?
The InChIKey is AZJWWTJCGRELHA-ZHRRBRCNSA-N. The full InChI is InChI=1S/C16H32N2O3S/c1-15(2,3)22(21)11-10-17-14(20)18-16(4,12-19)13-8-6-5-7-9-13/h13,19H,5-12H2,1-4H3,(H2,17,18,20)/t16-,22+/m1/s1.
What are the key properties of 1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]urea?
1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]urea has a molecular weight of 332.51 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]urea is sourced from PubChem (CID 97054897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).