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

C16H17BrN6O — CID 25131059

IUPAC1-(4-bromophenyl)-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
SMILESC/C(=N\N=C(N)N)c1ccc(NC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H17BrN6O/c1-10(22-23-15(18)19)11-2-6-13(7-3-11)20-16(24)21-14-8-4-12(17)5-9-14/h2-9H,1H3,(H4,18,19,23)(H2,20,21,24)/b22-10+
InChIKeyPVTMXGQGZTXNLE-LSHDLFTRSA-N
MW389.26 g/mol
LogP3.09
Rot. Bonds4

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

1-(4-bromophenyl)-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea (PubChem CID 25131059) has the molecular formula C16H17BrN6O and a molecular weight of 389.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
PubChem CID25131059
Molecular FormulaC16H17BrN6O
Molecular Weight389.26 g/mol
Exact Mass388.06
IUPAC Name1-(4-bromophenyl)-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
SMILESC/C(=N\N=C(N)N)c1ccc(NC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H17BrN6O/c1-10(22-23-15(18)19)11-2-6-13(7-3-11)20-16(24)21-14-8-4-12(17)5-9-14/h2-9H,1H3,(H4,18,19,23)(H2,20,21,24)/b22-10+
InChIKeyPVTMXGQGZTXNLE-LSHDLFTRSA-N
XLogP3.09
TPSA117.89 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.26
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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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Related Compounds

1-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-bromophenyl)urea
CID 91344269
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-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-isocyanophenyl)urea
CID 123570026
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-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-4-methylpent-1-enyl]phenyl]urea
CID 163196407
1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]naphthalen-1-yl]-3-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 76562317
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-bromophenyl)-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea (CID 25131059) is 1-(4-bromophenyl)-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea is C/C(=N\N=C(N)N)c1ccc(NC(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea?
The InChIKey is PVTMXGQGZTXNLE-LSHDLFTRSA-N. The full InChI is InChI=1S/C16H17BrN6O/c1-10(22-23-15(18)19)11-2-6-13(7-3-11)20-16(24)21-14-8-4-12(17)5-9-14/h2-9H,1H3,(H4,18,19,23)(H2,20,21,24)/b22-10+.
What are the key properties of 1-(4-bromophenyl)-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea?
1-(4-bromophenyl)-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea has a molecular weight of 389.26 g/mol, XLogP of 3.09, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea is sourced from PubChem (CID 25131059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).