3-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea

C15H22N2O4S — CID 97020320

IUPAC3-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea
SMILESC[C@H](Cc1ccc(O)cc1)N(C)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H22N2O4S/c1-11(9-12-3-5-14(18)6-4-12)17(2)15(19)16-13-7-8-22(20,21)10-13/h3-6,11,13,18H,7-10H2,1-2H3,(H,16,19)/t11-,13+/m1/s1
InChIKeyQVKKRMVSHWGMAN-YPMHNXCESA-N
MW326.42 g/mol
LogP1.15
Rot. Bonds4

About 3-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea

3-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea (PubChem CID 97020320) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea.

Molecular Properties

Compound Name3-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea
PubChem CID97020320
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name3-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea
SMILESC[C@H](Cc1ccc(O)cc1)N(C)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H22N2O4S/c1-11(9-12-3-5-14(18)6-4-12)17(2)15(19)16-13-7-8-22(20,21)10-13/h3-6,11,13,18H,7-10H2,1-2H3,(H,16,19)/t11-,13+/m1/s1
InChIKeyQVKKRMVSHWGMAN-YPMHNXCESA-N
XLogP1.15
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea 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

(2S)-2-amino-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxyphenyl)propanamide
CID 61149291
1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-1-methyl-3-[(1R,3R)-3-methylsulfanylcyclopentyl]urea
CID 99850435
(2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 7088098
3-[(3R)-1,1-dioxothiolan-3-yl]-1,1-dimethylurea
CID 7361259
2-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]benzoic acid
CID 61181828
(2S)-2-[benzyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 51684158
N-[(3S)-1,1-dioxothiolan-3-yl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide
CID 94822687
4-[2-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethyl]phenol
CID 115336672
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
3-(5-hydroxypentan-2-yl)-1-[1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea
CID 109390126
3-(4-chlorophenyl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-methylpropanamide
CID 110615275
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl(naphthalen-2-ylmethyl)amino]propanamide
CID 51725116

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea?
The IUPAC name of 3-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea (CID 97020320) is 3-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea.
What is the SMILES notation for 3-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea?
The canonical SMILES for 3-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea is C[C@H](Cc1ccc(O)cc1)N(C)C(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea?
The InChIKey is QVKKRMVSHWGMAN-YPMHNXCESA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-11(9-12-3-5-14(18)6-4-12)17(2)15(19)16-13-7-8-22(20,21)10-13/h3-6,11,13,18H,7-10H2,1-2H3,(H,16,19)/t11-,13+/m1/s1.
What are the key properties of 3-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea?
3-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea has a molecular weight of 326.42 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea is sourced from PubChem (CID 97020320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).