1-[dichloro-(phenylcarbamoylamino)methyl]-3-phenylurea

C15H14Cl2N4O2 — CID 3516475

IUPAC1-[dichloro-(phenylcarbamoylamino)methyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC(Cl)(Cl)NC(=O)Nc1ccccc1
InChIInChI=1S/C15H14Cl2N4O2/c16-15(17,20-13(22)18-11-7-3-1-4-8-11)21-14(23)19-12-9-5-2-6-10-12/h1-10H,(H2,18,20,22)(H2,19,21,23)
InChIKeyOHQOMARPHOJXTQ-UHFFFAOYSA-N
MW353.21 g/mol
LogP3.72
Rot. Bonds4

About 1-[dichloro-(phenylcarbamoylamino)methyl]-3-phenylurea

1-[dichloro-(phenylcarbamoylamino)methyl]-3-phenylurea (PubChem CID 3516475) has the molecular formula C15H14Cl2N4O2 and a molecular weight of 353.21 g/mol. Its IUPAC name is 1-[dichloro-(phenylcarbamoylamino)methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[dichloro-(phenylcarbamoylamino)methyl]-3-phenylurea
PubChem CID3516475
Molecular FormulaC15H14Cl2N4O2
Molecular Weight353.21 g/mol
Exact Mass352.05
IUPAC Name1-[dichloro-(phenylcarbamoylamino)methyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC(Cl)(Cl)NC(=O)Nc1ccccc1
InChIInChI=1S/C15H14Cl2N4O2/c16-15(17,20-13(22)18-11-7-3-1-4-8-11)21-14(23)19-12-9-5-2-6-10-12/h1-10H,(H2,18,20,22)(H2,19,21,23)
InChIKeyOHQOMARPHOJXTQ-UHFFFAOYSA-N
XLogP3.72
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylbut-3-en-2-yl)-3-phenylurea
CID 14940484
2,2-dichloro-N,N'-diphenylpropanediamide
CID 14712481
N-(phenylcarbamoyl)sulfamoyl chloride
CID 22179270
1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylurea
CID 4056614
1-[(1R)-1-anilino-2,2,2-trichloroethyl]-3-phenylurea
CID 1381267
1-methyl-3-phenylurea;propane
CID 142949663
1-(1-methoxy-2-methylpropan-2-yl)-3-phenylurea
CID 71878380
2-chloro-N-(phenylcarbamoyl)acetamide
CID 10976790
1-[4-(chloromethyl)phenyl]-3-phenylurea
CID 15895595
1-[4-(4-chloroanilino)phenyl]-3-phenylurea
CID 112987034
1-[(2S)-1-hydroxy-2-phenylbutan-2-yl]-3-phenylurea
CID 95318710
ethane;N-phenylcarbamoyl chloride
CID 91362970

Frequently Asked Questions

What is the IUPAC name of 1-[dichloro-(phenylcarbamoylamino)methyl]-3-phenylurea?
The IUPAC name of 1-[dichloro-(phenylcarbamoylamino)methyl]-3-phenylurea (CID 3516475) is 1-[dichloro-(phenylcarbamoylamino)methyl]-3-phenylurea.
What is the SMILES notation for 1-[dichloro-(phenylcarbamoylamino)methyl]-3-phenylurea?
The canonical SMILES for 1-[dichloro-(phenylcarbamoylamino)methyl]-3-phenylurea is O=C(Nc1ccccc1)NC(Cl)(Cl)NC(=O)Nc1ccccc1.
What is the InChIKey of 1-[dichloro-(phenylcarbamoylamino)methyl]-3-phenylurea?
The InChIKey is OHQOMARPHOJXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N4O2/c16-15(17,20-13(22)18-11-7-3-1-4-8-11)21-14(23)19-12-9-5-2-6-10-12/h1-10H,(H2,18,20,22)(H2,19,21,23).
What are the key properties of 1-[dichloro-(phenylcarbamoylamino)methyl]-3-phenylurea?
1-[dichloro-(phenylcarbamoylamino)methyl]-3-phenylurea has a molecular weight of 353.21 g/mol, XLogP of 3.72, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dichloro-(phenylcarbamoylamino)methyl]-3-phenylurea is sourced from PubChem (CID 3516475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).