1-(4-bromo-3-methylphenyl)-3-[(E)-but-1-enyl]urea

C12H15BrN2O — CID 108910801

IUPAC1-(4-bromo-3-methylphenyl)-3-[(E)-but-1-enyl]urea
SMILESCC/C=C/NC(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C12H15BrN2O/c1-3-4-7-14-12(16)15-10-5-6-11(13)9(2)8-10/h4-8H,3H2,1-2H3,(H2,14,15,16)/b7-4+
InChIKeyGQQKUEIZLSTVSI-QPJJXVBHSA-N
MW283.17 g/mol
LogP3.80
Rot. Bonds3

About 1-(4-bromo-3-methylphenyl)-3-[(E)-but-1-enyl]urea

1-(4-bromo-3-methylphenyl)-3-[(E)-but-1-enyl]urea (PubChem CID 108910801) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[(E)-but-1-enyl]urea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[(E)-but-1-enyl]urea
PubChem CID108910801
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[(E)-but-1-enyl]urea
SMILESCC/C=C/NC(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C12H15BrN2O/c1-3-4-7-14-12(16)15-10-5-6-11(13)9(2)8-10/h4-8H,3H2,1-2H3,(H2,14,15,16)/b7-4+
InChIKeyGQQKUEIZLSTVSI-QPJJXVBHSA-N
XLogP3.80
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-bromo-3-methylphenyl)-3-[3-[(4-bromo-3-methylphenyl)carbamoylamino]phenyl]urea
CID 139171111
2-[(4-bromo-3-methylphenyl)carbamoylamino]butanoic acid
CID 61182819
ethyl 4-[(4-bromo-3-methylphenyl)carbamoylamino]benzoate
CID 46859887
1-(4-bromo-3-methylphenyl)-3-cyclopropylurea
CID 47127436
1-(4-bromo-3-methylphenyl)-3-(4-propan-2-ylphenyl)urea
CID 108991650
1-(4-bromo-3-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 110372026
4-[(4-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746010
(Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid
CID 28811119
1-(4-bromo-3-methylphenyl)-3-(3,5-dimethoxyphenyl)urea
CID 108869555
4-amino-N-(4-bromo-3-methylphenyl)butanamide
CID 22692281
N'-(4-bromo-3-methylphenyl)-N-prop-2-enylpropanediamide
CID 108941323
1-(4-bromo-3-methylphenyl)-3-(2,2-dimethoxyethyl)urea
CID 127586988

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[(E)-but-1-enyl]urea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[(E)-but-1-enyl]urea (CID 108910801) is 1-(4-bromo-3-methylphenyl)-3-[(E)-but-1-enyl]urea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[(E)-but-1-enyl]urea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[(E)-but-1-enyl]urea is CC/C=C/NC(=O)Nc1ccc(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[(E)-but-1-enyl]urea?
The InChIKey is GQQKUEIZLSTVSI-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-3-4-7-14-12(16)15-10-5-6-11(13)9(2)8-10/h4-8H,3H2,1-2H3,(H2,14,15,16)/b7-4+.
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[(E)-but-1-enyl]urea?
1-(4-bromo-3-methylphenyl)-3-[(E)-but-1-enyl]urea has a molecular weight of 283.17 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-[(E)-but-1-enyl]urea is sourced from PubChem (CID 108910801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).