1-[(E)-2-(4-chlorophenyl)ethenyl]-3-(1,1-dioxothiolan-3-yl)urea

C13H15ClN2O3S — CID 108908483

IUPAC1-[(E)-2-(4-chlorophenyl)ethenyl]-3-(1,1-dioxothiolan-3-yl)urea
SMILESO=C(N/C=C/c1ccc(Cl)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H15ClN2O3S/c14-11-3-1-10(2-4-11)5-7-15-13(17)16-12-6-8-20(18,19)9-12/h1-5,7,12H,6,8-9H2,(H2,15,16,17)/b7-5+
InChIKeyZKHSNVYZGODCBH-FNORWQNLSA-N
MW314.79 g/mol
LogP1.80
Rot. Bonds3

About 1-[(E)-2-(4-chlorophenyl)ethenyl]-3-(1,1-dioxothiolan-3-yl)urea

1-[(E)-2-(4-chlorophenyl)ethenyl]-3-(1,1-dioxothiolan-3-yl)urea (PubChem CID 108908483) has the molecular formula C13H15ClN2O3S and a molecular weight of 314.79 g/mol. Its IUPAC name is 1-[(E)-2-(4-chlorophenyl)ethenyl]-3-(1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1-[(E)-2-(4-chlorophenyl)ethenyl]-3-(1,1-dioxothiolan-3-yl)urea
PubChem CID108908483
Molecular FormulaC13H15ClN2O3S
Molecular Weight314.79 g/mol
Exact Mass314.05
IUPAC Name1-[(E)-2-(4-chlorophenyl)ethenyl]-3-(1,1-dioxothiolan-3-yl)urea
SMILESO=C(N/C=C/c1ccc(Cl)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H15ClN2O3S/c14-11-3-1-10(2-4-11)5-7-15-13(17)16-12-6-8-20(18,19)9-12/h1-5,7,12H,6,8-9H2,(H2,15,16,17)/b7-5+
InChIKeyZKHSNVYZGODCBH-FNORWQNLSA-N
XLogP1.80
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-[(E)-2-(4-methylphenyl)ethenyl]urea
CID 108907370
1-[(E)-2-(4-chlorophenyl)ethenyl]-3-cyclopropylurea
CID 108908546
3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 3108456
(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide
CID 110298713
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 47120345
4-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]benzamide
CID 42473109
N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 3126681
(E)-3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 42890222
2,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259782
(E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 7064383
1-(2-chlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 7256191

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-chlorophenyl)ethenyl]-3-(1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1-[(E)-2-(4-chlorophenyl)ethenyl]-3-(1,1-dioxothiolan-3-yl)urea (CID 108908483) is 1-[(E)-2-(4-chlorophenyl)ethenyl]-3-(1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1-[(E)-2-(4-chlorophenyl)ethenyl]-3-(1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1-[(E)-2-(4-chlorophenyl)ethenyl]-3-(1,1-dioxothiolan-3-yl)urea is O=C(N/C=C/c1ccc(Cl)cc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(E)-2-(4-chlorophenyl)ethenyl]-3-(1,1-dioxothiolan-3-yl)urea?
The InChIKey is ZKHSNVYZGODCBH-FNORWQNLSA-N. The full InChI is InChI=1S/C13H15ClN2O3S/c14-11-3-1-10(2-4-11)5-7-15-13(17)16-12-6-8-20(18,19)9-12/h1-5,7,12H,6,8-9H2,(H2,15,16,17)/b7-5+.
What are the key properties of 1-[(E)-2-(4-chlorophenyl)ethenyl]-3-(1,1-dioxothiolan-3-yl)urea?
1-[(E)-2-(4-chlorophenyl)ethenyl]-3-(1,1-dioxothiolan-3-yl)urea has a molecular weight of 314.79 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-chlorophenyl)ethenyl]-3-(1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 108908483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).