1-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea

C15H28N2O4S — CID 97054606

IUPAC1-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea
SMILESC[C@](CO)(NC(=O)NC[C@H]1CCS(=O)(=O)C1)C1CCCCC1
InChIInChI=1S/C15H28N2O4S/c1-15(11-18,13-5-3-2-4-6-13)17-14(19)16-9-12-7-8-22(20,21)10-12/h12-13,18H,2-11H2,1H3,(H2,16,17,19)/t12-,15-/m1/s1
InChIKeyCRBANEHYTVIGCF-IUODEOHRSA-N
MW332.47 g/mol
LogP1.05
Rot. Bonds5

About 1-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea

1-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea (PubChem CID 97054606) has the molecular formula C15H28N2O4S and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea
PubChem CID97054606
Molecular FormulaC15H28N2O4S
Molecular Weight332.47 g/mol
Exact Mass332.18
IUPAC Name1-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea
SMILESC[C@](CO)(NC(=O)NC[C@H]1CCS(=O)(=O)C1)C1CCCCC1
InChIInChI=1S/C15H28N2O4S/c1-15(11-18,13-5-3-2-4-6-13)17-14(19)16-9-12-7-8-22(20,21)10-12/h12-13,18H,2-11H2,1H3,(H2,16,17,19)/t12-,15-/m1/s1
InChIKeyCRBANEHYTVIGCF-IUODEOHRSA-N
XLogP1.05
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea with MolForge

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpropanoic acid
CID 55039191
1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]urea
CID 97054897
3-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821582
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea
CID 97096207
(2S)-2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3,3-dimethylbutanamide
CID 61158739
1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47194881
3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]propanoic acid
CID 62131103
1-[(1,1-dioxothian-3-yl)methyl]-3-(2-hydroxyethyl)urea
CID 117235123
1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea
CID 43827375
N-tert-butyl-2-[(1,1-dioxothiolan-3-yl)methylamino]propanamide
CID 54914501
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(methylamino)acetamide
CID 61058518
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(1,1-dioxothiolan-3-yl)acetamide
CID 107846359

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea?
The IUPAC name of 1-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea (CID 97054606) is 1-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea.
What is the SMILES notation for 1-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea?
The canonical SMILES for 1-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea is C[C@](CO)(NC(=O)NC[C@H]1CCS(=O)(=O)C1)C1CCCCC1.
What is the InChIKey of 1-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea?
The InChIKey is CRBANEHYTVIGCF-IUODEOHRSA-N. The full InChI is InChI=1S/C15H28N2O4S/c1-15(11-18,13-5-3-2-4-6-13)17-14(19)16-9-12-7-8-22(20,21)10-12/h12-13,18H,2-11H2,1H3,(H2,16,17,19)/t12-,15-/m1/s1.
What are the key properties of 1-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea?
1-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea has a molecular weight of 332.47 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea is sourced from PubChem (CID 97054606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).