1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]phenyl]urea

C24H26N10O — CID 74390808

About 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]phenyl]urea

1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]phenyl]urea (PubChem CID 74390808) has the molecular formula C24H26N10O and a molecular weight of 470.54 g/mol. Its IUPAC name is 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]phenyl]urea
• PubChem CID: 74390808
• Molecular Formula: C24H26N10O
• Molecular Weight: 470.54 g/mol
• Exact Mass: 470.23
• IUPAC Name: 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]phenyl]urea
• SMILES: CC(=NN=C(N)N)c1ccc(NC(=O)Nc2ccc(C(=NN=C(N)N)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C24H26N10O/c1-15(31-33-22(25)26)16-7-11-19(12-8-16)29-24(35)30-20-13-9-18(10-14-20)21(32-34-23(27)28)17-5-3-2-4-6-17/h2-14H,1H3,(H4,25,26,33)(H4,27,28,34)(H2,29,30,35)
• InChIKey: CVZQRAVQLNCKHP-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 194.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.54
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]phenyl]urea?

The IUPAC name of 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]phenyl]urea (CID 74390808) is 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]phenyl]urea.

What is the SMILES notation for 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]phenyl]urea?

The canonical SMILES for 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]phenyl]urea is CC(=NN=C(N)N)c1ccc(NC(=O)Nc2ccc(C(=NN=C(N)N)c3ccccc3)cc2)cc1.

What is the InChIKey of 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]phenyl]urea?

The InChIKey is CVZQRAVQLNCKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N10O/c1-15(31-33-22(25)26)16-7-11-19(12-8-16)29-24(35)30-20-13-9-18(10-14-20)21(32-34-23(27)28)17-5-3-2-4-6-17/h2-14H,1H3,(H4,25,26,33)(H4,27,28,34)(H2,29,30,35).

What are the key properties of 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]phenyl]urea?

1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]phenyl]urea has a molecular weight of 470.54 g/mol, XLogP of 2.35, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]phenyl]urea is sourced from PubChem (CID 74390808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).