3-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethyl-1-methylurea

C11H15BrN4O2 — CID 107800929

IUPAC3-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)Nc1cc(Br)ccc1/C(N)=N/O
InChIInChI=1S/C11H15BrN4O2/c1-3-16(2)11(17)14-9-6-7(12)4-5-8(9)10(13)15-18/h4-6,18H,3H2,1-2H3,(H2,13,15)(H,14,17)
InChIKeyUSJKMAMWZIQILA-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.03
Rot. Bonds3

About 3-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethyl-1-methylurea

3-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethyl-1-methylurea (PubChem CID 107800929) has the molecular formula C11H15BrN4O2 and a molecular weight of 315.17 g/mol. Its IUPAC name is 3-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethyl-1-methylurea.

Molecular Properties

Compound Name3-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethyl-1-methylurea
PubChem CID107800929
Molecular FormulaC11H15BrN4O2
Molecular Weight315.17 g/mol
Exact Mass314.04
IUPAC Name3-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)Nc1cc(Br)ccc1/C(N)=N/O
InChIInChI=1S/C11H15BrN4O2/c1-3-16(2)11(17)14-9-6-7(12)4-5-8(9)10(13)15-18/h4-6,18H,3H2,1-2H3,(H2,13,15)(H,14,17)
InChIKeyUSJKMAMWZIQILA-UHFFFAOYSA-N
XLogP2.03
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.03
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
CID 107800560
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-ethoxyacetamide
CID 107800557
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 107800714
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylsulfanylpropanamide
CID 107800712
1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopropylurea
CID 114002745
1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 107800938
2-bromo-N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
CID 107800705
1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclohexylurea
CID 107800939
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylcyclohexane-1-carboxamide
CID 107800722
N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
CID 107800688
ethyl N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
CID 82704325
1-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethylurea
CID 82703646

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethyl-1-methylurea?
The IUPAC name of 3-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethyl-1-methylurea (CID 107800929) is 3-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethyl-1-methylurea.
What is the SMILES notation for 3-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethyl-1-methylurea?
The canonical SMILES for 3-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethyl-1-methylurea is CCN(C)C(=O)Nc1cc(Br)ccc1/C(N)=N/O.
What is the InChIKey of 3-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethyl-1-methylurea?
The InChIKey is USJKMAMWZIQILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O2/c1-3-16(2)11(17)14-9-6-7(12)4-5-8(9)10(13)15-18/h4-6,18H,3H2,1-2H3,(H2,13,15)(H,14,17).
What are the key properties of 3-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethyl-1-methylurea?
3-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethyl-1-methylurea has a molecular weight of 315.17 g/mol, XLogP of 2.03, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethyl-1-methylurea is sourced from PubChem (CID 107800929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).