1-[(2-amino-3,5-dibromophenyl)methyl]-3-(3-cyanophenyl)urea

C15H12Br2N4O — CID 166333802

IUPAC1-[(2-amino-3,5-dibromophenyl)methyl]-3-(3-cyanophenyl)urea
SMILESN#Cc1cccc(NC(=O)NCc2cc(Br)cc(Br)c2N)c1
InChIInChI=1S/C15H12Br2N4O/c16-11-5-10(14(19)13(17)6-11)8-20-15(22)21-12-3-1-2-9(4-12)7-18/h1-6H,8,19H2,(H2,20,21,22)
InChIKeyGEBDFKZBHUADPD-UHFFFAOYSA-N
MW424.10 g/mol
LogP3.99
Rot. Bonds3

About 1-[(2-amino-3,5-dibromophenyl)methyl]-3-(3-cyanophenyl)urea

1-[(2-amino-3,5-dibromophenyl)methyl]-3-(3-cyanophenyl)urea (PubChem CID 166333802) has the molecular formula C15H12Br2N4O and a molecular weight of 424.10 g/mol. Its IUPAC name is 1-[(2-amino-3,5-dibromophenyl)methyl]-3-(3-cyanophenyl)urea.

Molecular Properties

Compound Name1-[(2-amino-3,5-dibromophenyl)methyl]-3-(3-cyanophenyl)urea
PubChem CID166333802
Molecular FormulaC15H12Br2N4O
Molecular Weight424.10 g/mol
Exact Mass421.94
IUPAC Name1-[(2-amino-3,5-dibromophenyl)methyl]-3-(3-cyanophenyl)urea
SMILESN#Cc1cccc(NC(=O)NCc2cc(Br)cc(Br)c2N)c1
InChIInChI=1S/C15H12Br2N4O/c16-11-5-10(14(19)13(17)6-11)8-20-15(22)21-12-3-1-2-9(4-12)7-18/h1-6H,8,19H2,(H2,20,21,22)
InChIKeyGEBDFKZBHUADPD-UHFFFAOYSA-N
XLogP3.99
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.10
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(3-cyanophenyl)urea
CID 79529561
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
1-[(1-aminocyclobutyl)methyl]-3-(3-cyanophenyl)urea
CID 103352667
1-(2-amino-4-bromophenyl)-3-(3-cyanophenyl)urea
CID 43132937
1-(2-chloroethyl)-3-(3-cyanophenyl)urea
CID 11736224
1-(3-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 79451080
1-[2-(3-bromophenoxy)ethyl]-3-(3-cyanophenyl)urea
CID 112971253
1-(3-cyanophenyl)-3-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]urea
CID 47070336
2-(4-bromophenyl)-N-(3-cyanophenyl)acetamide
CID 2124999
1-(3-cyanophenyl)-3-(3-hydroxypropyl)urea
CID 43428235
1-(3-cyanophenyl)-3-(cyclopropylmethyl)urea
CID 47195799
1-(3-cyanophenyl)-3-[[1-(2-hydroxyethyl)cyclopropyl]methyl]urea
CID 114750430

Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-3,5-dibromophenyl)methyl]-3-(3-cyanophenyl)urea?
The IUPAC name of 1-[(2-amino-3,5-dibromophenyl)methyl]-3-(3-cyanophenyl)urea (CID 166333802) is 1-[(2-amino-3,5-dibromophenyl)methyl]-3-(3-cyanophenyl)urea.
What is the SMILES notation for 1-[(2-amino-3,5-dibromophenyl)methyl]-3-(3-cyanophenyl)urea?
The canonical SMILES for 1-[(2-amino-3,5-dibromophenyl)methyl]-3-(3-cyanophenyl)urea is N#Cc1cccc(NC(=O)NCc2cc(Br)cc(Br)c2N)c1.
What is the InChIKey of 1-[(2-amino-3,5-dibromophenyl)methyl]-3-(3-cyanophenyl)urea?
The InChIKey is GEBDFKZBHUADPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2N4O/c16-11-5-10(14(19)13(17)6-11)8-20-15(22)21-12-3-1-2-9(4-12)7-18/h1-6H,8,19H2,(H2,20,21,22).
What are the key properties of 1-[(2-amino-3,5-dibromophenyl)methyl]-3-(3-cyanophenyl)urea?
1-[(2-amino-3,5-dibromophenyl)methyl]-3-(3-cyanophenyl)urea has a molecular weight of 424.10 g/mol, XLogP of 3.99, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-3,5-dibromophenyl)methyl]-3-(3-cyanophenyl)urea is sourced from PubChem (CID 166333802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).