1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)urea

C11H12ClFN2O3S — CID 43853153

IUPAC1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)NC1CS(=O)(=O)CC1Cl
InChIInChI=1S/C11H12ClFN2O3S/c12-9-5-19(17,18)6-10(9)15-11(16)14-8-3-1-7(13)2-4-8/h1-4,9-10H,5-6H2,(H2,14,15,16)
InChIKeyBYOJIEXCYQDFOQ-UHFFFAOYSA-N
MW306.75 g/mol
LogP1.35
Rot. Bonds2

About 1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)urea

1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)urea (PubChem CID 43853153) has the molecular formula C11H12ClFN2O3S and a molecular weight of 306.75 g/mol. Its IUPAC name is 1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)urea
PubChem CID43853153
Molecular FormulaC11H12ClFN2O3S
Molecular Weight306.75 g/mol
Exact Mass306.02
IUPAC Name1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)NC1CS(=O)(=O)CC1Cl
InChIInChI=1S/C11H12ClFN2O3S/c12-9-5-19(17,18)6-10(9)15-11(16)14-8-3-1-7(13)2-4-8/h1-4,9-10H,5-6H2,(H2,14,15,16)
InChIKeyBYOJIEXCYQDFOQ-UHFFFAOYSA-N
XLogP1.35
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea
CID 7236834
1-[(3R,4R)-1,1-dioxo-4-(phenylcarbamoylamino)thiolan-3-yl]-3-phenylurea
CID 7721133
1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(2-chlorophenyl)urea
CID 129375199
1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-phenylphenyl)thiourea
CID 43828102
1-(4-chloro-1,1-dioxothiolan-3-yl)-3-pyridin-2-ylurea
CID 102566807
1-cyclopropyl-3-(4-fluorophenyl)urea
CID 840492
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-4-fluorobenzenesulfonamide
CID 6978528
N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-difluorobenzamide
CID 113290281
1-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)urea
CID 137241828
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704033
N-(4-chloro-1,1-dioxothiolan-3-yl)-5-fluoropyridine-3-carboxamide
CID 113452887
1-(4-fluorophenyl)-3-(2-methylpiperidin-3-yl)urea
CID 79044134

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)urea?
The IUPAC name of 1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)urea (CID 43853153) is 1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)NC1CS(=O)(=O)CC1Cl.
What is the InChIKey of 1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)urea?
The InChIKey is BYOJIEXCYQDFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2O3S/c12-9-5-19(17,18)6-10(9)15-11(16)14-8-3-1-7(13)2-4-8/h1-4,9-10H,5-6H2,(H2,14,15,16).
What are the key properties of 1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)urea?
1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)urea has a molecular weight of 306.75 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)urea is sourced from PubChem (CID 43853153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).