1,3-bis[(3,4-dichlorophenyl)methyl]urea

C15H12Cl4N2O — CID 86240297

IUPAC1,3-bis[(3,4-dichlorophenyl)methyl]urea
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H12Cl4N2O/c16-11-3-1-9(5-13(11)18)7-20-15(22)21-8-10-2-4-12(17)14(19)6-10/h1-6H,7-8H2,(H2,20,21,22)
InChIKeyQDHMWJOCLGGBDJ-UHFFFAOYSA-N
MW378.09 g/mol
LogP5.30
Rot. Bonds4

About 1,3-bis[(3,4-dichlorophenyl)methyl]urea

1,3-bis[(3,4-dichlorophenyl)methyl]urea (PubChem CID 86240297) has the molecular formula C15H12Cl4N2O and a molecular weight of 378.09 g/mol. Its IUPAC name is 1,3-bis[(3,4-dichlorophenyl)methyl]urea.

Molecular Properties

Compound Name1,3-bis[(3,4-dichlorophenyl)methyl]urea
PubChem CID86240297
Molecular FormulaC15H12Cl4N2O
Molecular Weight378.09 g/mol
Exact Mass375.97
IUPAC Name1,3-bis[(3,4-dichlorophenyl)methyl]urea
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H12Cl4N2O/c16-11-3-1-9(5-13(11)18)7-20-15(22)21-8-10-2-4-12(17)14(19)6-10/h1-6H,7-8H2,(H2,20,21,22)
InChIKeyQDHMWJOCLGGBDJ-UHFFFAOYSA-N
XLogP5.30
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.09
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(3,4-dichlorophenyl)methyl]urea?
The IUPAC name of 1,3-bis[(3,4-dichlorophenyl)methyl]urea (CID 86240297) is 1,3-bis[(3,4-dichlorophenyl)methyl]urea.
What is the SMILES notation for 1,3-bis[(3,4-dichlorophenyl)methyl]urea?
The canonical SMILES for 1,3-bis[(3,4-dichlorophenyl)methyl]urea is O=C(NCc1ccc(Cl)c(Cl)c1)NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1,3-bis[(3,4-dichlorophenyl)methyl]urea?
The InChIKey is QDHMWJOCLGGBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl4N2O/c16-11-3-1-9(5-13(11)18)7-20-15(22)21-8-10-2-4-12(17)14(19)6-10/h1-6H,7-8H2,(H2,20,21,22).
What are the key properties of 1,3-bis[(3,4-dichlorophenyl)methyl]urea?
1,3-bis[(3,4-dichlorophenyl)methyl]urea has a molecular weight of 378.09 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(3,4-dichlorophenyl)methyl]urea is sourced from PubChem (CID 86240297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).