1-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethylurea

C10H13BrN4O2 — CID 82703646

IUPAC1-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(Br)cc1/C(N)=N/O
InChIInChI=1S/C10H13BrN4O2/c1-2-13-10(16)14-8-4-3-6(11)5-7(8)9(12)15-17/h3-5,17H,2H2,1H3,(H2,12,15)(H2,13,14,16)
InChIKeyAZRUMEZXXCGDJK-UHFFFAOYSA-N
MW301.14 g/mol
LogP1.68
Rot. Bonds3

About 1-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethylurea

1-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethylurea (PubChem CID 82703646) has the molecular formula C10H13BrN4O2 and a molecular weight of 301.14 g/mol. Its IUPAC name is 1-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethylurea
PubChem CID82703646
Molecular FormulaC10H13BrN4O2
Molecular Weight301.14 g/mol
Exact Mass300.02
IUPAC Name1-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(Br)cc1/C(N)=N/O
InChIInChI=1S/C10H13BrN4O2/c1-2-13-10(16)14-8-4-3-6(11)5-7(8)9(12)15-17/h3-5,17H,2H2,1H3,(H2,12,15)(H2,13,14,16)
InChIKeyAZRUMEZXXCGDJK-UHFFFAOYSA-N
XLogP1.68
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 51.68
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
CID 82704325
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
CID 82703720
1-ethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]urea
CID 115911706
methyl 5-bromo-2-(ethylcarbamoylamino)benzoate
CID 799287
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide
CID 82704318
1-(2,4-dibromophenyl)-3-ethylurea
CID 102364568
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethoxypropanamide
CID 82703946
1-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopentylurea
CID 82703350
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethylcyclopentane-1-carboxamide
CID 82698254
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylbenzamide
CID 82697246
N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-4-iodobenzamide
CID 82697909
1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 107800938

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethylurea?
The IUPAC name of 1-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethylurea (CID 82703646) is 1-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethylurea.
What is the SMILES notation for 1-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethylurea?
The canonical SMILES for 1-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethylurea is CCNC(=O)Nc1ccc(Br)cc1/C(N)=N/O.
What is the InChIKey of 1-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethylurea?
The InChIKey is AZRUMEZXXCGDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4O2/c1-2-13-10(16)14-8-4-3-6(11)5-7(8)9(12)15-17/h3-5,17H,2H2,1H3,(H2,12,15)(H2,13,14,16).
What are the key properties of 1-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethylurea?
1-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethylurea has a molecular weight of 301.14 g/mol, XLogP of 1.68, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethylurea is sourced from PubChem (CID 82703646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).