1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopropylurea

C11H13BrN4O2 — CID 114002745

IUPAC1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopropylurea
SMILESN/C(=N/O)c1ccc(Br)cc1NC(=O)NC1CC1
InChIInChI=1S/C11H13BrN4O2/c12-6-1-4-8(10(13)16-18)9(5-6)15-11(17)14-7-2-3-7/h1,4-5,7,18H,2-3H2,(H2,13,16)(H2,14,15,17)
InChIKeyVHVYWFMTYBZACO-UHFFFAOYSA-N
MW313.16 g/mol
LogP1.83
Rot. Bonds3

About 1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopropylurea

1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopropylurea (PubChem CID 114002745) has the molecular formula C11H13BrN4O2 and a molecular weight of 313.16 g/mol. Its IUPAC name is 1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopropylurea
PubChem CID114002745
Molecular FormulaC11H13BrN4O2
Molecular Weight313.16 g/mol
Exact Mass312.02
IUPAC Name1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopropylurea
SMILESN/C(=N/O)c1ccc(Br)cc1NC(=O)NC1CC1
InChIInChI=1S/C11H13BrN4O2/c12-6-1-4-8(10(13)16-18)9(5-6)15-11(17)14-7-2-3-7/h1,4-5,7,18H,2-3H2,(H2,13,16)(H2,14,15,17)
InChIKeyVHVYWFMTYBZACO-UHFFFAOYSA-N
XLogP1.83
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 51.83
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

1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclohexylurea
CID 107800939
1-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopentylurea
CID 82703350
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylcyclohexane-1-carboxamide
CID 107800722
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 107800714
1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 107800938
3-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethyl-1-methylurea
CID 107800929
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
CID 107800560
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylsulfanylpropanamide
CID 107800712
2-bromo-N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
CID 107800705
1-(5-bromo-2-chlorophenyl)-3-(4-hydroxycyclohexyl)urea
CID 56824183
N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
CID 107800688
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-ethoxyacetamide
CID 107800557

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopropylurea?
The IUPAC name of 1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopropylurea (CID 114002745) is 1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopropylurea.
What is the SMILES notation for 1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopropylurea?
The canonical SMILES for 1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopropylurea is N/C(=N/O)c1ccc(Br)cc1NC(=O)NC1CC1.
What is the InChIKey of 1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopropylurea?
The InChIKey is VHVYWFMTYBZACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O2/c12-6-1-4-8(10(13)16-18)9(5-6)15-11(17)14-7-2-3-7/h1,4-5,7,18H,2-3H2,(H2,13,16)(H2,14,15,17).
What are the key properties of 1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopropylurea?
1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopropylurea has a molecular weight of 313.16 g/mol, XLogP of 1.83, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopropylurea is sourced from PubChem (CID 114002745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).