1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea

C11H13FN2O3S — CID 7236834

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H13FN2O3S/c12-8-1-3-9(4-2-8)13-11(15)14-10-5-6-18(16,17)7-10/h1-4,10H,5-7H2,(H2,13,14,15)/t10-/m1/s1
InChIKeyPQJHIZXGQVJTCN-SNVBAGLBSA-N
MW272.30 g/mol
LogP1.13
Rot. Bonds2

About 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea

1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea (PubChem CID 7236834) has the molecular formula C11H13FN2O3S and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea
PubChem CID7236834
Molecular FormulaC11H13FN2O3S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H13FN2O3S/c12-8-1-3-9(4-2-8)13-11(15)14-10-5-6-18(16,17)7-10/h1-4,10H,5-7H2,(H2,13,14,15)/t10-/m1/s1
InChIKeyPQJHIZXGQVJTCN-SNVBAGLBSA-N
XLogP1.13
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 47191942
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-fluorophenyl)propanamide
CID 75117772
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-[4-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]urea
CID 99648184
N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]formamide
CID 102566557
N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide
CID 102566392
1-cyclopropyl-3-(4-fluorophenyl)urea
CID 840492
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-methoxy-3-pyridinyl)urea
CID 94173421
4-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid
CID 63923964
3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 39352092
1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 52592483
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 95145687
1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)urea
CID 43853153

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea (CID 7236834) is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea?
The InChIKey is PQJHIZXGQVJTCN-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H13FN2O3S/c12-8-1-3-9(4-2-8)13-11(15)14-10-5-6-18(16,17)7-10/h1-4,10H,5-7H2,(H2,13,14,15)/t10-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea?
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea has a molecular weight of 272.30 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 7236834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).