1-(5-bromo-4-methyl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)urea

C11H9BrN4O3S — CID 139201996

IUPAC1-(5-bromo-4-methyl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)urea
SMILESCc1nc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)sc1Br
InChIInChI=1S/C11H9BrN4O3S/c1-6-9(12)20-11(13-6)15-10(17)14-7-2-4-8(5-3-7)16(18)19/h2-5H,1H3,(H2,13,14,15,17)
InChIKeyAXVYWJIVCIOZSZ-UHFFFAOYSA-N
MW357.19 g/mol
LogP3.77
Rot. Bonds3

About 1-(5-bromo-4-methyl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)urea

1-(5-bromo-4-methyl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)urea (PubChem CID 139201996) has the molecular formula C11H9BrN4O3S and a molecular weight of 357.19 g/mol. Its IUPAC name is 1-(5-bromo-4-methyl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(5-bromo-4-methyl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)urea
PubChem CID139201996
Molecular FormulaC11H9BrN4O3S
Molecular Weight357.19 g/mol
Exact Mass355.96
IUPAC Name1-(5-bromo-4-methyl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)urea
SMILESCc1nc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)sc1Br
InChIInChI=1S/C11H9BrN4O3S/c1-6-9(12)20-11(13-6)15-10(17)14-7-2-4-8(5-3-7)16(18)19/h2-5H,1H3,(H2,13,14,15,17)
InChIKeyAXVYWJIVCIOZSZ-UHFFFAOYSA-N
XLogP3.77
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 53.77
H-Bond Donors ≤ 52
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-(5-bromo-4-methyl-1,3-thiazol-2-yl)-3-(4-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

N-(4-bromophenyl)-4-methyl-2-[(4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide
CID 1468154
1-(2,3-dimethylquinoxalin-6-yl)-3-(4-nitrophenyl)urea
CID 108885515
1-(4-nitrophenyl)-3-(3,4,5,6-tetramethyl-2-pyridinyl)urea
CID 157090092
1-(4-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 3099816
1-(4-methylphenyl)-3-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1320470
1-(4-nitrophenyl)-3-(2-sulfanylphenyl)urea
CID 108886342
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]acridin-3-yl]urea
CID 22503858
1-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(4-nitrophenyl)urea
CID 104620513
6-methyl-N-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 71911952
[6-chloro-2-[(4-nitrophenyl)carbamoylamino]-1,3-benzothiazol-4-yl] thiocyanate
CID 21431580
1-(4-cyanophenyl)-3-(4-nitrophenyl)urea
CID 43386590
1-(3-hydroxy-2-methylphenyl)-3-(4-nitrophenyl)urea
CID 64793841

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methyl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)urea?
The IUPAC name of 1-(5-bromo-4-methyl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)urea (CID 139201996) is 1-(5-bromo-4-methyl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-(5-bromo-4-methyl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-(5-bromo-4-methyl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)urea is Cc1nc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)sc1Br.
What is the InChIKey of 1-(5-bromo-4-methyl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)urea?
The InChIKey is AXVYWJIVCIOZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O3S/c1-6-9(12)20-11(13-6)15-10(17)14-7-2-4-8(5-3-7)16(18)19/h2-5H,1H3,(H2,13,14,15,17).
What are the key properties of 1-(5-bromo-4-methyl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)urea?
1-(5-bromo-4-methyl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)urea has a molecular weight of 357.19 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methyl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)urea is sourced from PubChem (CID 139201996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).