1,3-bis(4-carbamimidoylphenyl)urea

C15H16N6O — CID 10379821

IUPAC1,3-bis(4-carbamimidoylphenyl)urea
SMILES[H]/N=C(\N)c1ccc(NC(=O)Nc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C15H16N6O/c16-13(17)9-1-5-11(6-2-9)20-15(22)21-12-7-3-10(4-8-12)14(18)19/h1-8H,(H3,16,17)(H3,18,19)(H2,20,21,22)
InChIKeyFVMJVLUBZSLQKA-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.90
Rot. Bonds4

About 1,3-bis(4-carbamimidoylphenyl)urea

1,3-bis(4-carbamimidoylphenyl)urea (PubChem CID 10379821) has the molecular formula C15H16N6O and a molecular weight of 296.33 g/mol. Its IUPAC name is 1,3-bis(4-carbamimidoylphenyl)urea.

Molecular Properties

Compound Name1,3-bis(4-carbamimidoylphenyl)urea
PubChem CID10379821
Molecular FormulaC15H16N6O
Molecular Weight296.33 g/mol
Exact Mass296.14
IUPAC Name1,3-bis(4-carbamimidoylphenyl)urea
SMILES[H]/N=C(\N)c1ccc(NC(=O)Nc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C15H16N6O/c16-13(17)9-1-5-11(6-2-9)20-15(22)21-12-7-3-10(4-8-12)14(18)19/h1-8H,(H3,16,17)(H3,18,19)(H2,20,21,22)
InChIKeyFVMJVLUBZSLQKA-UHFFFAOYSA-N
XLogP1.90
TPSA140.87 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.33
LogP ≤ 51.90
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

Daimuron
CID 39238
Amicarbalide
CID 72074
N-(4-Methylphenyl)urea
CID 12148
2(1H)-Quinazolinone, 4-phenyl-
CID 63430
1-Cyclohexyl-3-(P-tolyl)urea
CID 280350
Urea, N,N''-(methylenedi-4,1-phenylene)bis[N',N'-dimethyl-
CID 305607
o-Ditolylurea
CID 69232
Diacetyldiphenylurea bisguanylhydrazone
CID 6328182
3,3'-Diacetylcarbanilide 3,3'-bis(amidinohydrazone)
CID 9573423
N1,N5-Bis[4-(aminoiminomethyl)phenyl]pentanediamide
CID 3010934
N,N'-bis(4-carbamimidoylphenyl)octanediamide
CID 44610720
1-(3,4-dihydro-2H-pyrrol-5-yl)-1-(4-methylphenyl)-3-phenylurea
CID 1594702

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-carbamimidoylphenyl)urea?
The IUPAC name of 1,3-bis(4-carbamimidoylphenyl)urea (CID 10379821) is 1,3-bis(4-carbamimidoylphenyl)urea.
What is the SMILES notation for 1,3-bis(4-carbamimidoylphenyl)urea?
The canonical SMILES for 1,3-bis(4-carbamimidoylphenyl)urea is [H]/N=C(\N)c1ccc(NC(=O)Nc2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 1,3-bis(4-carbamimidoylphenyl)urea?
The InChIKey is FVMJVLUBZSLQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O/c16-13(17)9-1-5-11(6-2-9)20-15(22)21-12-7-3-10(4-8-12)14(18)19/h1-8H,(H3,16,17)(H3,18,19)(H2,20,21,22).
What are the key properties of 1,3-bis(4-carbamimidoylphenyl)urea?
1,3-bis(4-carbamimidoylphenyl)urea has a molecular weight of 296.33 g/mol, XLogP of 1.90, 4 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-carbamimidoylphenyl)urea is sourced from PubChem (CID 10379821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).