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

C17H17N7O — CID 123570026

IUPAC1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-isocyanophenyl)urea
SMILES[C-]#[N+]c1ccc(NC(=O)Nc2ccc(/C(C)=N\N=C(N)N)cc2)cc1
InChIInChI=1S/C17H17N7O/c1-11(23-24-16(18)19)12-3-5-14(6-4-12)21-17(25)22-15-9-7-13(20-2)8-10-15/h3-10H,1H3,(H4,18,19,24)(H2,21,22,25)/b23-11-
InChIKeyQAEBJRQGFYURDM-KSEXSDGBSA-N
MW335.37 g/mol
LogP2.88
Rot. Bonds4

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

1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-isocyanophenyl)urea (PubChem CID 123570026) has the molecular formula C17H17N7O and a molecular weight of 335.37 g/mol. Its IUPAC name is 1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-isocyanophenyl)urea.

Molecular Properties

Compound Name1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-isocyanophenyl)urea
PubChem CID123570026
Molecular FormulaC17H17N7O
Molecular Weight335.37 g/mol
Exact Mass335.15
IUPAC Name1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-isocyanophenyl)urea
SMILES[C-]#[N+]c1ccc(NC(=O)Nc2ccc(/C(C)=N\N=C(N)N)cc2)cc1
InChIInChI=1S/C17H17N7O/c1-11(23-24-16(18)19)12-3-5-14(6-4-12)21-17(25)22-15-9-7-13(20-2)8-10-15/h3-10H,1H3,(H4,18,19,24)(H2,21,22,25)/b23-11-
InChIKeyQAEBJRQGFYURDM-KSEXSDGBSA-N
XLogP2.88
TPSA122.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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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Related Compounds

1-(4-bromophenyl)-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 25131059
1-(4-chlorophenyl)-3-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 123405772
1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-methylurea
CID 90261043
1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]phenyl]urea
CID 74390808
1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(Z)-N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]phenyl]urea
CID 123506865
1-[4-(N-carbamimidoyl-C-methylcarbonimidoyl)phenyl]-3-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 59997764
1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea
CID 74389792
1-(4-acetylphenyl)-3-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 91225385
1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]naphthalen-1-yl]-3-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 76562317
1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-4-methylpent-1-enyl]phenyl]urea
CID 163196407
1-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-bromophenyl)urea
CID 91344269
1-[4-(2-cyclopropylethynyl)phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 171358215

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-isocyanophenyl)urea?
The IUPAC name of 1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-isocyanophenyl)urea (CID 123570026) is 1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-isocyanophenyl)urea.
What is the SMILES notation for 1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-isocyanophenyl)urea?
The canonical SMILES for 1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-isocyanophenyl)urea is [C-]#[N+]c1ccc(NC(=O)Nc2ccc(/C(C)=N\N=C(N)N)cc2)cc1.
What is the InChIKey of 1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-isocyanophenyl)urea?
The InChIKey is QAEBJRQGFYURDM-KSEXSDGBSA-N. The full InChI is InChI=1S/C17H17N7O/c1-11(23-24-16(18)19)12-3-5-14(6-4-12)21-17(25)22-15-9-7-13(20-2)8-10-15/h3-10H,1H3,(H4,18,19,24)(H2,21,22,25)/b23-11-.
What are the key properties of 1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-isocyanophenyl)urea?
1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-isocyanophenyl)urea has a molecular weight of 335.37 g/mol, XLogP of 2.88, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-isocyanophenyl)urea is sourced from PubChem (CID 123570026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).