[(Z)-[(1Z)-1-(4-bromophenyl)-1-(carbamoylhydrazinylidene)propan-2-ylidene]amino]urea

C11H13BrN6O2 — CID 135052102

IUPAC[(Z)-[(1Z)-1-(4-bromophenyl)-1-(carbamoylhydrazinylidene)propan-2-ylidene]amino]urea
SMILESCC(=N/NC(N)=O)/C(=N\NC(N)=O)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrN6O2/c1-6(15-17-10(13)19)9(16-18-11(14)20)7-2-4-8(12)5-3-7/h2-5H,1H3,(H3,13,17,19)(H3,14,18,20)/b15-6-,16-9+
InChIKeyPDSHVSOZLXROEG-ZHPFWVPGSA-N
MW341.17 g/mol
LogP0.87
Rot. Bonds4

About [(Z)-[(1Z)-1-(4-bromophenyl)-1-(carbamoylhydrazinylidene)propan-2-ylidene]amino]urea

[(Z)-[(1Z)-1-(4-bromophenyl)-1-(carbamoylhydrazinylidene)propan-2-ylidene]amino]urea (PubChem CID 135052102) has the molecular formula C11H13BrN6O2 and a molecular weight of 341.17 g/mol. Its IUPAC name is [(Z)-[(1Z)-1-(4-bromophenyl)-1-(carbamoylhydrazinylidene)propan-2-ylidene]amino]urea.

Molecular Properties

Compound Name[(Z)-[(1Z)-1-(4-bromophenyl)-1-(carbamoylhydrazinylidene)propan-2-ylidene]amino]urea
PubChem CID135052102
Molecular FormulaC11H13BrN6O2
Molecular Weight341.17 g/mol
Exact Mass340.03
IUPAC Name[(Z)-[(1Z)-1-(4-bromophenyl)-1-(carbamoylhydrazinylidene)propan-2-ylidene]amino]urea
SMILESCC(=N/NC(N)=O)/C(=N\NC(N)=O)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrN6O2/c1-6(15-17-10(13)19)9(16-18-11(14)20)7-2-4-8(12)5-3-7/h2-5H,1H3,(H3,13,17,19)(H3,14,18,20)/b15-6-,16-9+
InChIKeyPDSHVSOZLXROEG-ZHPFWVPGSA-N
XLogP0.87
TPSA134.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[(1Z)-1-(carbamoylhydrazinylidene)-1-(4-methylphenyl)propan-2-ylidene]amino]urea
CID 135052018
(3-hydroxyiminobutan-2-ylideneamino)urea
CID 137209965
1-[[1-(4-bromophenyl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea
CID 153080280
4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]benzoic acid
CID 155250087
(1-aminoethylideneamino)urea
CID 85436939
(2Z)-2-(carbamoylhydrazinylidene)propanoic acid
CID 5484325
[1-(4-tert-butylphenyl)ethylideneamino]urea
CID 5041387
N-[1-(4-bromophenyl)ethylideneamino]-4-hydroxybenzamide
CID 1274836
[(E)-1-(3,4-dichlorophenyl)ethylideneamino]urea
CID 5495611
(1-pyridin-4-ylethylideneamino)urea
CID 2755736
N,N'-bis[1-(4-bromophenyl)ethylideneamino]heptanediamide
CID 4582452
benzene;1-(4-bromophenyl)ethanone
CID 174710467

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(1Z)-1-(4-bromophenyl)-1-(carbamoylhydrazinylidene)propan-2-ylidene]amino]urea?
The IUPAC name of [(Z)-[(1Z)-1-(4-bromophenyl)-1-(carbamoylhydrazinylidene)propan-2-ylidene]amino]urea (CID 135052102) is [(Z)-[(1Z)-1-(4-bromophenyl)-1-(carbamoylhydrazinylidene)propan-2-ylidene]amino]urea.
What is the SMILES notation for [(Z)-[(1Z)-1-(4-bromophenyl)-1-(carbamoylhydrazinylidene)propan-2-ylidene]amino]urea?
The canonical SMILES for [(Z)-[(1Z)-1-(4-bromophenyl)-1-(carbamoylhydrazinylidene)propan-2-ylidene]amino]urea is CC(=N/NC(N)=O)/C(=N\NC(N)=O)c1ccc(Br)cc1.
What is the InChIKey of [(Z)-[(1Z)-1-(4-bromophenyl)-1-(carbamoylhydrazinylidene)propan-2-ylidene]amino]urea?
The InChIKey is PDSHVSOZLXROEG-ZHPFWVPGSA-N. The full InChI is InChI=1S/C11H13BrN6O2/c1-6(15-17-10(13)19)9(16-18-11(14)20)7-2-4-8(12)5-3-7/h2-5H,1H3,(H3,13,17,19)(H3,14,18,20)/b15-6-,16-9+.
What are the key properties of [(Z)-[(1Z)-1-(4-bromophenyl)-1-(carbamoylhydrazinylidene)propan-2-ylidene]amino]urea?
[(Z)-[(1Z)-1-(4-bromophenyl)-1-(carbamoylhydrazinylidene)propan-2-ylidene]amino]urea has a molecular weight of 341.17 g/mol, XLogP of 0.87, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(1Z)-1-(4-bromophenyl)-1-(carbamoylhydrazinylidene)propan-2-ylidene]amino]urea is sourced from PubChem (CID 135052102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).