1-(N'-chlorocarbamimidoyl)-3-[(3-chlorophenyl)-phenylmethyl]urea

C15H14Cl2N4O — CID 139913480

IUPAC1-(N'-chlorocarbamimidoyl)-3-[(3-chlorophenyl)-phenylmethyl]urea
SMILESNC(=NCl)NC(=O)NC(c1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C15H14Cl2N4O/c16-12-8-4-7-11(9-12)13(10-5-2-1-3-6-10)19-15(22)20-14(18)21-17/h1-9,13H,(H4,18,19,20,21,22)
InChIKeyVSSFLKLUFQAWEQ-UHFFFAOYSA-N
MW337.21 g/mol
LogP3.20
Rot. Bonds3

About 1-(N'-chlorocarbamimidoyl)-3-[(3-chlorophenyl)-phenylmethyl]urea

1-(N'-chlorocarbamimidoyl)-3-[(3-chlorophenyl)-phenylmethyl]urea (PubChem CID 139913480) has the molecular formula C15H14Cl2N4O and a molecular weight of 337.21 g/mol. Its IUPAC name is 1-(N'-chlorocarbamimidoyl)-3-[(3-chlorophenyl)-phenylmethyl]urea.

Molecular Properties

Compound Name1-(N'-chlorocarbamimidoyl)-3-[(3-chlorophenyl)-phenylmethyl]urea
PubChem CID139913480
Molecular FormulaC15H14Cl2N4O
Molecular Weight337.21 g/mol
Exact Mass336.05
IUPAC Name1-(N'-chlorocarbamimidoyl)-3-[(3-chlorophenyl)-phenylmethyl]urea
SMILESNC(=NCl)NC(=O)NC(c1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C15H14Cl2N4O/c16-12-8-4-7-11(9-12)13(10-5-2-1-3-6-10)19-15(22)20-14(18)21-17/h1-9,13H,(H4,18,19,20,21,22)
InChIKeyVSSFLKLUFQAWEQ-UHFFFAOYSA-N
XLogP3.20
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[[(3-chlorophenyl)-phenylmethyl]carbamoyl]-2,2,2-trifluoroacetamide
CID 15812180
4-amino-N-[(3-chlorophenyl)-phenylmethyl]pentanamide
CID 120560763
(3S)-3-(3-chlorophenyl)-3-phenylpropanamide
CID 125467279
2-[[(3-chlorophenyl)-phenylmethyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120975283
3-amino-N-[(3-chlorophenyl)-phenylmethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119736446
(3S)-N-[(S)-(3-chlorophenyl)-phenylmethyl]pyrrolidine-3-carboxamide
CID 129415304
N-[(3-chlorophenyl)-phenylmethyl]-2-(2-methoxyphenyl)acetamide
CID 55804403
methyl 5-[[(3-chlorophenyl)-phenylmethyl]carbamoyl]thiophene-2-carboxylate
CID 55804119
(2S,4S)-N-[(3-chlorophenyl)-phenylmethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120623965
(2S,4S)-N-[(3-chlorophenyl)-phenylmethyl]-2-methylpiperidine-4-carboxamide
CID 120623966
3-[[2-[[(3-chlorophenyl)-phenylmethyl]amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 122120208
1-benzhydryl-3-(5-chloro-2-hydroxyphenyl)urea
CID 108867456

Frequently Asked Questions

What is the IUPAC name of 1-(N'-chlorocarbamimidoyl)-3-[(3-chlorophenyl)-phenylmethyl]urea?
The IUPAC name of 1-(N'-chlorocarbamimidoyl)-3-[(3-chlorophenyl)-phenylmethyl]urea (CID 139913480) is 1-(N'-chlorocarbamimidoyl)-3-[(3-chlorophenyl)-phenylmethyl]urea.
What is the SMILES notation for 1-(N'-chlorocarbamimidoyl)-3-[(3-chlorophenyl)-phenylmethyl]urea?
The canonical SMILES for 1-(N'-chlorocarbamimidoyl)-3-[(3-chlorophenyl)-phenylmethyl]urea is NC(=NCl)NC(=O)NC(c1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of 1-(N'-chlorocarbamimidoyl)-3-[(3-chlorophenyl)-phenylmethyl]urea?
The InChIKey is VSSFLKLUFQAWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N4O/c16-12-8-4-7-11(9-12)13(10-5-2-1-3-6-10)19-15(22)20-14(18)21-17/h1-9,13H,(H4,18,19,20,21,22).
What are the key properties of 1-(N'-chlorocarbamimidoyl)-3-[(3-chlorophenyl)-phenylmethyl]urea?
1-(N'-chlorocarbamimidoyl)-3-[(3-chlorophenyl)-phenylmethyl]urea has a molecular weight of 337.21 g/mol, XLogP of 3.20, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-chlorocarbamimidoyl)-3-[(3-chlorophenyl)-phenylmethyl]urea is sourced from PubChem (CID 139913480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).