1-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea

C11H12Cl2N2O3S — CID 3157064

IUPAC1-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H12Cl2N2O3S/c12-9-2-1-7(5-10(9)13)14-11(16)15-8-3-4-19(17,18)6-8/h1-2,5,8H,3-4,6H2,(H2,14,15,16)
InChIKeyPNFQCBCIJWCSEV-UHFFFAOYSA-N
MW323.20 g/mol
LogP2.30
Rot. Bonds2

About 1-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea

1-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea (PubChem CID 3157064) has the molecular formula C11H12Cl2N2O3S and a molecular weight of 323.20 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea
PubChem CID3157064
Molecular FormulaC11H12Cl2N2O3S
Molecular Weight323.20 g/mol
Exact Mass321.99
IUPAC Name1-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H12Cl2N2O3S/c12-9-2-1-7(5-10(9)13)14-11(16)15-8-3-4-19(17,18)6-8/h1-2,5,8H,3-4,6H2,(H2,14,15,16)
InChIKeyPNFQCBCIJWCSEV-UHFFFAOYSA-N
XLogP2.30
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.20
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-Chlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 2963356
N-(3,4-dichlorophenyl)-4-thiomorpholinecarboxamide
CID 1225683
3-({[(4-Chlorophenyl)amino]thioxomethyl}amino)thiolane-1,1-dione
CID 2905997
1-(3,4-Dichlorophenyl)-3-propylurea
CID 268080
1-(3,4-Dichlorophenyl)-3-isopropylurea
CID 4407794
N-butyl-N'-(3,4-dichlorophenyl)urea
CID 4694080
1-(3,4-Dichlorophenyl)-3-ethylurea
CID 4079789
1-(1,1-Dioxidotetrahydrothiophen-3-yl)-3-phenylurea
CID 2831211
1-(3,4-dichlorophenyl)-3-phenyltetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one 5,5-dioxide
CID 2919558
1-(3,4-Dichlorophenyl)-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 3994333
1-(4-Chlorophenyl)-3-(1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 2831162
1-(Thiolan-3-yl)-3-(2,3,4-trichlorophenyl)urea
CID 2805624

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea (CID 3157064) is 1-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea is O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea?
The InChIKey is PNFQCBCIJWCSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O3S/c12-9-2-1-7(5-10(9)13)14-11(16)15-8-3-4-19(17,18)6-8/h1-2,5,8H,3-4,6H2,(H2,14,15,16).
What are the key properties of 1-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea?
1-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea has a molecular weight of 323.20 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 3157064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).