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

C18H15BrN4O3S — CID 28703312

IUPAC1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-ethyl-3-(2-nitrophenyl)urea
SMILESCCN(C(=O)Nc1ccccc1[N+](=O)[O-])c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C18H15BrN4O3S/c1-2-22(17(24)20-14-5-3-4-6-16(14)23(25)26)18-21-15(11-27-18)12-7-9-13(19)10-8-12/h3-11H,2H2,1H3,(H,20,24)
InChIKeyUDJBVFOGLUGUJY-UHFFFAOYSA-N
MW447.31 g/mol
LogP5.54
Rot. Bonds5

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

1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-ethyl-3-(2-nitrophenyl)urea (PubChem CID 28703312) has the molecular formula C18H15BrN4O3S and a molecular weight of 447.31 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-ethyl-3-(2-nitrophenyl)urea.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-ethyl-3-(2-nitrophenyl)urea
PubChem CID28703312
Molecular FormulaC18H15BrN4O3S
Molecular Weight447.31 g/mol
Exact Mass446.00
IUPAC Name1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-ethyl-3-(2-nitrophenyl)urea
SMILESCCN(C(=O)Nc1ccccc1[N+](=O)[O-])c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C18H15BrN4O3S/c1-2-22(17(24)20-14-5-3-4-6-16(14)23(25)26)18-21-15(11-27-18)12-7-9-13(19)10-8-12/h3-11H,2H2,1H3,(H,20,24)
InChIKeyUDJBVFOGLUGUJY-UHFFFAOYSA-N
XLogP5.54
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.31
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-ethyl-3-(2-nitrophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-ethyl-3-(2-nitrophenyl)urea
CID 28703333
1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chloro-4-methylphenyl)-1-ethylurea
CID 22433491
3-(2-chlorophenyl)-1-ethyl-1-(4-phenyl-1,3-thiazol-2-yl)urea
CID 22433545
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-ethyl-2-methoxybenzamide
CID 22433390
4-bromo-N-(2-nitrophenyl)benzamide
CID 139086571
N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-ethoxypropanamide
CID 56500554
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-propylfuran-2-carboxamide
CID 22433175
N-(2-nitrophenyl)-4-phenyl-1,3-thiazol-2-amine
CID 2959231
3-(2-chlorophenyl)-1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-propylurea
CID 22433516
6-(4-methylphenyl)-N-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
CID 42271716
1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)-1-propylurea
CID 22433513
3-(2,5-dimethoxyphenyl)-1-(4-phenyl-1,3-thiazol-2-yl)-1-propylurea
CID 22433461

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-ethyl-3-(2-nitrophenyl)urea?
The IUPAC name of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-ethyl-3-(2-nitrophenyl)urea (CID 28703312) is 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-ethyl-3-(2-nitrophenyl)urea.
What is the SMILES notation for 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-ethyl-3-(2-nitrophenyl)urea?
The canonical SMILES for 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-ethyl-3-(2-nitrophenyl)urea is CCN(C(=O)Nc1ccccc1[N+](=O)[O-])c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-ethyl-3-(2-nitrophenyl)urea?
The InChIKey is UDJBVFOGLUGUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O3S/c1-2-22(17(24)20-14-5-3-4-6-16(14)23(25)26)18-21-15(11-27-18)12-7-9-13(19)10-8-12/h3-11H,2H2,1H3,(H,20,24).
What are the key properties of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-ethyl-3-(2-nitrophenyl)urea?
1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-ethyl-3-(2-nitrophenyl)urea has a molecular weight of 447.31 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-ethyl-3-(2-nitrophenyl)urea is sourced from PubChem (CID 28703312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).