1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)urea

C17H14BrN3OS — CID 1223887

IUPAC1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1
InChIInChI=1S/C17H14BrN3OS/c1-11-2-8-14(9-3-11)19-16(22)21-17-20-15(10-23-17)12-4-6-13(18)7-5-12/h2-10H,1H3,(H2,19,20,21,22)
InChIKeyCUMISIFOWXQVMW-UHFFFAOYSA-N
MW388.29 g/mol
LogP5.53
Rot. Bonds3

About 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)urea

1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)urea (PubChem CID 1223887) has the molecular formula C17H14BrN3OS and a molecular weight of 388.29 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)urea
PubChem CID1223887
Molecular FormulaC17H14BrN3OS
Molecular Weight388.29 g/mol
Exact Mass387.00
IUPAC Name1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1
InChIInChI=1S/C17H14BrN3OS/c1-11-2-8-14(9-3-11)19-16(22)21-17-20-15(10-23-17)12-4-6-13(18)7-5-12/h2-10H,1H3,(H2,19,20,21,22)
InChIKeyCUMISIFOWXQVMW-UHFFFAOYSA-N
XLogP5.53
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.29
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)urea (CID 1223887) is 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1.
What is the InChIKey of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)urea?
The InChIKey is CUMISIFOWXQVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3OS/c1-11-2-8-14(9-3-11)19-16(22)21-17-20-15(10-23-17)12-4-6-13(18)7-5-12/h2-10H,1H3,(H2,19,20,21,22).
What are the key properties of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)urea?
1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)urea has a molecular weight of 388.29 g/mol, XLogP of 5.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 1223887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).