1,3-bis[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea

C19H24N10O — CID 6328182

IUPAC1,3-bis[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
SMILESC/C(=N\N=C(N)N)c1ccc(NC(=O)Nc2ccc(/C(C)=N/N=C(N)N)cc2)cc1
InChIInChI=1S/C19H24N10O/c1-11(26-28-17(20)21)13-3-7-15(8-4-13)24-19(30)25-16-9-5-14(6-10-16)12(2)27-29-18(22)23/h3-10H,1-2H3,(H4,20,21,28)(H4,22,23,29)(H2,24,25,30)/b26-11+,27-12+
InChIKeyHCAQGQIHBFVVIX-LYXAAFRTSA-N
MW408.47 g/mol
LogP1.33
Rot. Bonds6

About 1,3-bis[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea

1,3-bis[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea (PubChem CID 6328182) has the molecular formula C19H24N10O and a molecular weight of 408.47 g/mol. Its IUPAC name is 1,3-bis[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea.

Molecular Properties

Compound Name1,3-bis[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
PubChem CID6328182
Molecular FormulaC19H24N10O
Molecular Weight408.47 g/mol
Exact Mass408.21
IUPAC Name1,3-bis[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
SMILESC/C(=N\N=C(N)N)c1ccc(NC(=O)Nc2ccc(/C(C)=N/N=C(N)N)cc2)cc1
InChIInChI=1S/C19H24N10O/c1-11(26-28-17(20)21)13-3-7-15(8-4-13)24-19(30)25-16-9-5-14(6-10-16)12(2)27-29-18(22)23/h3-10H,1-2H3,(H4,20,21,28)(H4,22,23,29)(H2,24,25,30)/b26-11+,27-12+
InChIKeyHCAQGQIHBFVVIX-LYXAAFRTSA-N
XLogP1.33
TPSA194.65 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.47
LogP ≤ 51.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea?
The IUPAC name of 1,3-bis[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea (CID 6328182) is 1,3-bis[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea.
What is the SMILES notation for 1,3-bis[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea?
The canonical SMILES for 1,3-bis[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea is C/C(=N\N=C(N)N)c1ccc(NC(=O)Nc2ccc(/C(C)=N/N=C(N)N)cc2)cc1.
What is the InChIKey of 1,3-bis[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea?
The InChIKey is HCAQGQIHBFVVIX-LYXAAFRTSA-N. The full InChI is InChI=1S/C19H24N10O/c1-11(26-28-17(20)21)13-3-7-15(8-4-13)24-19(30)25-16-9-5-14(6-10-16)12(2)27-29-18(22)23/h3-10H,1-2H3,(H4,20,21,28)(H4,22,23,29)(H2,24,25,30)/b26-11+,27-12+.
What are the key properties of 1,3-bis[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea?
1,3-bis[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea has a molecular weight of 408.47 g/mol, XLogP of 1.33, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea is sourced from PubChem (CID 6328182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).