1-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-bromophenyl)urea

C17H18BrN5O — CID 91344269

IUPAC1-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-bromophenyl)urea
SMILESCC(N)=N/N=C(/C)c1ccc(NC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H18BrN5O/c1-11(22-23-12(2)19)13-3-7-15(8-4-13)20-17(24)21-16-9-5-14(18)6-10-16/h3-10H,1-2H3,(H2,19,23)(H2,20,21,24)/b22-11-
InChIKeyLUYHZAZGEYFTQZ-JJFYIABZSA-N
MW388.27 g/mol
LogP4.19
Rot. Bonds4

About 1-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-bromophenyl)urea

1-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-bromophenyl)urea (PubChem CID 91344269) has the molecular formula C17H18BrN5O and a molecular weight of 388.27 g/mol. Its IUPAC name is 1-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-bromophenyl)urea.

Molecular Properties

Compound Name1-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-bromophenyl)urea
PubChem CID91344269
Molecular FormulaC17H18BrN5O
Molecular Weight388.27 g/mol
Exact Mass387.07
IUPAC Name1-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-bromophenyl)urea
SMILESCC(N)=N/N=C(/C)c1ccc(NC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H18BrN5O/c1-11(22-23-12(2)19)13-3-7-15(8-4-13)20-17(24)21-16-9-5-14(18)6-10-16/h3-10H,1-2H3,(H2,19,23)(H2,20,21,24)/b22-11-
InChIKeyLUYHZAZGEYFTQZ-JJFYIABZSA-N
XLogP4.19
TPSA91.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 54.19
H-Bond Donors ≤ 53
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-bromophenyl)-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 25131059
1-(4-acetylphenyl)-3-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 91225385
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
methyl N'-[(Z)-1-[4-[(4-acetylphenyl)carbamoylamino]phenyl]ethylideneamino]carbamimidothioate
CID 91139088
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-isocyanophenyl)urea
CID 123570026
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-aminophenyl)-3-(4-bromophenyl)urea
CID 43469017
1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-4-methylpent-1-enyl]phenyl]urea
CID 163196407

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-bromophenyl)urea?
The IUPAC name of 1-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-bromophenyl)urea (CID 91344269) is 1-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-bromophenyl)urea.
What is the SMILES notation for 1-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-bromophenyl)urea?
The canonical SMILES for 1-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-bromophenyl)urea is CC(N)=N/N=C(/C)c1ccc(NC(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-bromophenyl)urea?
The InChIKey is LUYHZAZGEYFTQZ-JJFYIABZSA-N. The full InChI is InChI=1S/C17H18BrN5O/c1-11(22-23-12(2)19)13-3-7-15(8-4-13)20-17(24)21-16-9-5-14(18)6-10-16/h3-10H,1-2H3,(H2,19,23)(H2,20,21,24)/b22-11-.
What are the key properties of 1-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-bromophenyl)urea?
1-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-bromophenyl)urea has a molecular weight of 388.27 g/mol, XLogP of 4.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-bromophenyl)urea is sourced from PubChem (CID 91344269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).