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

C13H17FN2O3S — CID 108866926

IUPAC1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea
SMILESCCN(C(=O)Nc1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17FN2O3S/c1-2-16(12-7-8-20(18,19)9-12)13(17)15-11-5-3-10(14)4-6-11/h3-6,12H,2,7-9H2,1H3,(H,15,17)
InChIKeyKIHOPJHCLNJMQH-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.87
Rot. Bonds3

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

1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea (PubChem CID 108866926) has the molecular formula C13H17FN2O3S and a molecular weight of 300.35 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea
PubChem CID108866926
Molecular FormulaC13H17FN2O3S
Molecular Weight300.35 g/mol
Exact Mass300.09
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea
SMILESCCN(C(=O)Nc1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17FN2O3S/c1-2-16(12-7-8-20(18,19)9-12)13(17)15-11-5-3-10(14)4-6-11/h3-6,12H,2,7-9H2,1H3,(H,15,17)
InChIKeyKIHOPJHCLNJMQH-UHFFFAOYSA-N
XLogP1.87
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate
CID 108989838
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-pyrrol-1-ylphenyl)urea
CID 108886793
3-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108989871
3-(3,5-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108869478
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea
CID 108989832
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(9H-fluoren-2-yl)urea
CID 131908673
1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(6-phenoxy-3-pyridinyl)urea
CID 97454774
methyl 3-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate
CID 108989837
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-fluorophenyl)butanamide
CID 110316535
3-[4-(diethylamino)-2-methylphenyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108989865
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-fluorophenyl)prop-2-enamide
CID 108851954
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)-1-(3-methoxypropyl)thiourea
CID 9098075

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea (CID 108866926) is 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea is CCN(C(=O)Nc1ccc(F)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea?
The InChIKey is KIHOPJHCLNJMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3S/c1-2-16(12-7-8-20(18,19)9-12)13(17)15-11-5-3-10(14)4-6-11/h3-6,12H,2,7-9H2,1H3,(H,15,17).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea?
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea has a molecular weight of 300.35 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea is sourced from PubChem (CID 108866926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).