1-(4-bromo-3-methylphenyl)-3-(4-propan-2-ylphenyl)urea

C17H19BrN2O — CID 108991650

IUPAC1-(4-bromo-3-methylphenyl)-3-(4-propan-2-ylphenyl)urea
SMILESCc1cc(NC(=O)Nc2ccc(C(C)C)cc2)ccc1Br
InChIInChI=1S/C17H19BrN2O/c1-11(2)13-4-6-14(7-5-13)19-17(21)20-15-8-9-16(18)12(3)10-15/h4-11H,1-3H3,(H2,19,20,21)
InChIKeyJQVFXQOXJYODHQ-UHFFFAOYSA-N
MW347.26 g/mol
LogP5.52
Rot. Bonds3

About 1-(4-bromo-3-methylphenyl)-3-(4-propan-2-ylphenyl)urea

1-(4-bromo-3-methylphenyl)-3-(4-propan-2-ylphenyl)urea (PubChem CID 108991650) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-(4-propan-2-ylphenyl)urea
PubChem CID108991650
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC Name1-(4-bromo-3-methylphenyl)-3-(4-propan-2-ylphenyl)urea
SMILESCc1cc(NC(=O)Nc2ccc(C(C)C)cc2)ccc1Br
InChIInChI=1S/C17H19BrN2O/c1-11(2)13-4-6-14(7-5-13)19-17(21)20-15-8-9-16(18)12(3)10-15/h4-11H,1-3H3,(H2,19,20,21)
InChIKeyJQVFXQOXJYODHQ-UHFFFAOYSA-N
XLogP5.52
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.26
LogP ≤ 55.52
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
1-[3-(1-aminoethyl)phenyl]-3-(4-bromo-3-methylphenyl)urea
CID 61340907
1-(4-bromo-2-methylphenyl)-3-(4-propan-2-ylphenyl)urea
CID 108991649
1-(4-bromo-3-methylphenyl)-3-(1-phenylethyl)urea
CID 47194369
N-(4-bromo-3-methylphenyl)-2-hydroxypropanamide
CID 82132450
2-bromo-N-(4-bromo-3-methylphenyl)propanamide
CID 12708491
1-(3,4-dimethylphenyl)-3-[4-(1-hydroxyethyl)phenyl]urea
CID 61346481
1-(2,4-dimethylphenyl)-3-(4-propan-2-ylphenyl)urea
CID 108991287
1-(4-bromo-3-methylphenyl)-3-(3,5-dimethoxyphenyl)urea
CID 108869555
1-(4-bromo-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108992487
ethyl 4-[(4-bromo-3-methylphenyl)carbamoylamino]benzoate
CID 46859887
1-(4-bromo-3-methylphenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756624

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-(4-propan-2-ylphenyl)urea (CID 108991650) is 1-(4-bromo-3-methylphenyl)-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-(4-propan-2-ylphenyl)urea is Cc1cc(NC(=O)Nc2ccc(C(C)C)cc2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-(4-propan-2-ylphenyl)urea?
The InChIKey is JQVFXQOXJYODHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O/c1-11(2)13-4-6-14(7-5-13)19-17(21)20-15-8-9-16(18)12(3)10-15/h4-11H,1-3H3,(H2,19,20,21).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-(4-propan-2-ylphenyl)urea?
1-(4-bromo-3-methylphenyl)-3-(4-propan-2-ylphenyl)urea has a molecular weight of 347.26 g/mol, XLogP of 5.52, 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-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 108991650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).