1,3-bis(3-bromo-5-carbamimidoylphenyl)urea;hydrochloride

C15H15Br2ClN6O — CID 44522050

IUPAC1,3-bis(3-bromo-5-carbamimidoylphenyl)urea;hydrochloride
SMILESCl.[H]/N=C(\N)c1cc(Br)cc(NC(=O)Nc2cc(Br)cc(/C(N)=N/[H])c2)c1
InChIInChI=1S/C15H14Br2N6O.ClH/c16-9-1-7(13(18)19)3-11(5-9)22-15(24)23-12-4-8(14(20)21)2-10(17)6-12;/h1-6H,(H3,18,19)(H3,20,21)(H2,22,23,24);1H
InChIKeyRRQDUKLWFJFQDF-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.85
Rot. Bonds4

About 1,3-bis(3-bromo-5-carbamimidoylphenyl)urea;hydrochloride

1,3-bis(3-bromo-5-carbamimidoylphenyl)urea;hydrochloride (PubChem CID 44522050) has the molecular formula C15H15Br2ClN6O and a molecular weight of 490.59 g/mol. Its IUPAC name is 1,3-bis(3-bromo-5-carbamimidoylphenyl)urea;hydrochloride.

Molecular Properties

Compound Name1,3-bis(3-bromo-5-carbamimidoylphenyl)urea;hydrochloride
PubChem CID44522050
Molecular FormulaC15H15Br2ClN6O
Molecular Weight490.59 g/mol
Exact Mass487.94
IUPAC Name1,3-bis(3-bromo-5-carbamimidoylphenyl)urea;hydrochloride
SMILESCl.[H]/N=C(\N)c1cc(Br)cc(NC(=O)Nc2cc(Br)cc(/C(N)=N/[H])c2)c1
InChIInChI=1S/C15H14Br2N6O.ClH/c16-9-1-7(13(18)19)3-11(5-9)22-15(24)23-12-4-8(14(20)21)2-10(17)6-12;/h1-6H,(H3,18,19)(H3,20,21)(H2,22,23,24);1H
InChIKeyRRQDUKLWFJFQDF-UHFFFAOYSA-N
XLogP3.85
TPSA140.87 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 53.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

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

3-amino-5-bromobenzenecarboximidamide
CID 3836812
1-(4-carbamimidoylphenyl)-3-(4-chlorophenyl)urea
CID 2014
1-[3-(aminomethyl)phenyl]-3-(3-carbamimidoylphenyl)urea
CID 143111767
tert-butyl N-(3-carbamimidoyl-5-methylphenyl)carbamate
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1-(3,5-dibromophenyl)-3-phenylurea
CID 25129837
1-(3,5-dibromophenyl)-3-(3,5-dichlorophenyl)urea
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1-(3-bromo-5-chlorophenyl)-3-(3,5-dichlorophenyl)urea
CID 172725439
N-(4-carbamimidoylphenyl)acetamide;hydrochloride
CID 171776366
3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-5-bromobenzoic acid
CID 106097988
3-bromo-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
CID 114388650
3-bromo-5-hydrazinylbenzoic acid;hydrochloride
CID 90375905
3-bromo-5-[(3,5-dibromobenzoyl)amino]benzoic acid
CID 107971617

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-bromo-5-carbamimidoylphenyl)urea;hydrochloride?
The IUPAC name of 1,3-bis(3-bromo-5-carbamimidoylphenyl)urea;hydrochloride (CID 44522050) is 1,3-bis(3-bromo-5-carbamimidoylphenyl)urea;hydrochloride.
What is the SMILES notation for 1,3-bis(3-bromo-5-carbamimidoylphenyl)urea;hydrochloride?
The canonical SMILES for 1,3-bis(3-bromo-5-carbamimidoylphenyl)urea;hydrochloride is Cl.[H]/N=C(\N)c1cc(Br)cc(NC(=O)Nc2cc(Br)cc(/C(N)=N/[H])c2)c1.
What is the InChIKey of 1,3-bis(3-bromo-5-carbamimidoylphenyl)urea;hydrochloride?
The InChIKey is RRQDUKLWFJFQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2N6O.ClH/c16-9-1-7(13(18)19)3-11(5-9)22-15(24)23-12-4-8(14(20)21)2-10(17)6-12;/h1-6H,(H3,18,19)(H3,20,21)(H2,22,23,24);1H.
What are the key properties of 1,3-bis(3-bromo-5-carbamimidoylphenyl)urea;hydrochloride?
1,3-bis(3-bromo-5-carbamimidoylphenyl)urea;hydrochloride has a molecular weight of 490.59 g/mol, XLogP of 3.85, 4 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-bromo-5-carbamimidoylphenyl)urea;hydrochloride is sourced from PubChem (CID 44522050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).