1-(3-chlorophenyl)-3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]urea

C20H16Cl2N4O2 — CID 1259737

IUPAC1-(3-chlorophenyl)-3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]urea
SMILESO=C(Nc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C20H16Cl2N4O2/c21-13-3-1-5-17(11-13)25-19(27)23-15-7-9-16(10-8-15)24-20(28)26-18-6-2-4-14(22)12-18/h1-12H,(H2,23,25,27)(H2,24,26,28)
InChIKeyYMFDWMHTMZOPRR-UHFFFAOYSA-N
MW415.28 g/mol
LogP6.28
Rot. Bonds4

About 1-(3-chlorophenyl)-3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]urea

1-(3-chlorophenyl)-3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]urea (PubChem CID 1259737) has the molecular formula C20H16Cl2N4O2 and a molecular weight of 415.28 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]urea
PubChem CID1259737
Molecular FormulaC20H16Cl2N4O2
Molecular Weight415.28 g/mol
Exact Mass414.07
IUPAC Name1-(3-chlorophenyl)-3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]urea
SMILESO=C(Nc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C20H16Cl2N4O2/c21-13-3-1-5-17(11-13)25-19(27)23-15-7-9-16(10-8-15)24-20(28)26-18-6-2-4-14(22)12-18/h1-12H,(H2,23,25,27)(H2,24,26,28)
InChIKeyYMFDWMHTMZOPRR-UHFFFAOYSA-N
XLogP6.28
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.28
LogP ≤ 56.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]urea (CID 1259737) is 1-(3-chlorophenyl)-3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]urea is O=C(Nc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]urea?
The InChIKey is YMFDWMHTMZOPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O2/c21-13-3-1-5-17(11-13)25-19(27)23-15-7-9-16(10-8-15)24-20(28)26-18-6-2-4-14(22)12-18/h1-12H,(H2,23,25,27)(H2,24,26,28).
What are the key properties of 1-(3-chlorophenyl)-3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]urea?
1-(3-chlorophenyl)-3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]urea has a molecular weight of 415.28 g/mol, XLogP of 6.28, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]urea is sourced from PubChem (CID 1259737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).