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

C18H18Cl2N2O3S — CID 18883819

IUPAC3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)urea
SMILESO=C(Nc1ccc(Cl)cc1)N(Cc1ccccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H18Cl2N2O3S/c19-14-5-7-15(8-6-14)21-18(23)22(16-9-10-26(24,25)12-16)11-13-3-1-2-4-17(13)20/h1-8,16H,9-12H2,(H,21,23)
InChIKeyOBEXVVJMHNGHIT-UHFFFAOYSA-N
MW413.33 g/mol
LogP4.21
Rot. Bonds4

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

3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)urea (PubChem CID 18883819) has the molecular formula C18H18Cl2N2O3S and a molecular weight of 413.33 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)urea
PubChem CID18883819
Molecular FormulaC18H18Cl2N2O3S
Molecular Weight413.33 g/mol
Exact Mass412.04
IUPAC Name3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)urea
SMILESO=C(Nc1ccc(Cl)cc1)N(Cc1ccccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H18Cl2N2O3S/c19-14-5-7-15(8-6-14)21-18(23)22(16-9-10-26(24,25)12-16)11-13-3-1-2-4-17(13)20/h1-8,16H,9-12H2,(H,21,23)
InChIKeyOBEXVVJMHNGHIT-UHFFFAOYSA-N
XLogP4.21
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-methoxyethyl)urea
CID 7222566
1-[(2-chlorophenyl)methyl]-1-cyclopentyl-3-phenylurea
CID 151779518
3-(4-chlorophenyl)-1-cyclohexyl-1-[(2-hydroxyphenyl)methyl]urea
CID 56541453
2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]benzamide
CID 40643577
methyl 2-[[2-(2-chlorophenyl)acetyl]-(1,1-dioxothiolan-3-yl)amino]acetate
CID 43839661
(2S)-N-[(2-chlorophenyl)methyl]-2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 41065086
1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-phenylurea
CID 18883799
3-[2-(2-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108900318
2-(2-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 35128910
N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide
CID 7741244
3-chloro-N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide
CID 3305561
(3R)-N-[(2-chlorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 129370050

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)urea (CID 18883819) is 3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)urea is O=C(Nc1ccc(Cl)cc1)N(Cc1ccccc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)urea?
The InChIKey is OBEXVVJMHNGHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3S/c19-14-5-7-15(8-6-14)21-18(23)22(16-9-10-26(24,25)12-16)11-13-3-1-2-4-17(13)20/h1-8,16H,9-12H2,(H,21,23).
What are the key properties of 3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)urea?
3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)urea has a molecular weight of 413.33 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 18883819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).