1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea

C13H17FN2O4S — CID 97246115

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea
SMILESO=C(Nc1cccc(F)c1)N(CCO)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H17FN2O4S/c14-10-2-1-3-11(8-10)15-13(18)16(5-6-17)12-4-7-21(19,20)9-12/h1-3,8,12,17H,4-7,9H2,(H,15,18)/t12-/m0/s1
InChIKeyYHJGVHDKRKVGCL-LBPRGKRZSA-N
MW316.35 g/mol
LogP0.84
Rot. Bonds4

About 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea

1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea (PubChem CID 97246115) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea
PubChem CID97246115
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea
SMILESO=C(Nc1cccc(F)c1)N(CCO)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H17FN2O4S/c14-10-2-1-3-11(8-10)15-13(18)16(5-6-17)12-4-7-21(19,20)9-12/h1-3,8,12,17H,4-7,9H2,(H,15,18)/t12-/m0/s1
InChIKeyYHJGVHDKRKVGCL-LBPRGKRZSA-N
XLogP0.84
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea
CID 75391286
N'-(1,1-dioxothiolan-3-yl)-N-(3-fluorophenyl)-N'-methylpropanediamide
CID 108949267
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea
CID 108989832
3-(3-bromophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea
CID 108870165
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea
CID 108866926
methyl 3-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate
CID 108989837
1-cyclopropyl-3-(3-fluorophenyl)-1-(2-methylsulfonylethyl)urea
CID 71844408
2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-(2-hydroxyethyl)benzamide
CID 63110320
1-cyclopropyl-3-(4-fluorophenyl)-1-(2-hydroxyethyl)urea
CID 43429992
3-(3-acetylphenyl)-1-cyclopropyl-1-(2-hydroxyethyl)urea
CID 60765143
N-[2-[acetyl-(1,1-dioxothiolan-3-yl)amino]ethyl]-3-fluorobenzamide
CID 113056033
3-(3-acetylphenyl)-1-cyclobutyl-1-(2-hydroxyethyl)urea
CID 102675463

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea (CID 97246115) is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea is O=C(Nc1cccc(F)c1)N(CCO)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea?
The InChIKey is YHJGVHDKRKVGCL-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c14-10-2-1-3-11(8-10)15-13(18)16(5-6-17)12-4-7-21(19,20)9-12/h1-3,8,12,17H,4-7,9H2,(H,15,18)/t12-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea?
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea has a molecular weight of 316.35 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 97246115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).