1-benzyl-3-[4-methyl-5-(3-nitrophenyl)-1,3-thiazol-2-yl]urea

C18H16N4O3S — CID 18322909

IUPAC1-benzyl-3-[4-methyl-5-(3-nitrophenyl)-1,3-thiazol-2-yl]urea
SMILESCc1nc(NC(=O)NCc2ccccc2)sc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16N4O3S/c1-12-16(14-8-5-9-15(10-14)22(24)25)26-18(20-12)21-17(23)19-11-13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H2,19,20,21,23)
InChIKeyBHTAREQOWMDQCL-UHFFFAOYSA-N
MW368.42 g/mol
LogP4.35
Rot. Bonds5

About 1-benzyl-3-[4-methyl-5-(3-nitrophenyl)-1,3-thiazol-2-yl]urea

1-benzyl-3-[4-methyl-5-(3-nitrophenyl)-1,3-thiazol-2-yl]urea (PubChem CID 18322909) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 1-benzyl-3-[4-methyl-5-(3-nitrophenyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[4-methyl-5-(3-nitrophenyl)-1,3-thiazol-2-yl]urea
PubChem CID18322909
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name1-benzyl-3-[4-methyl-5-(3-nitrophenyl)-1,3-thiazol-2-yl]urea
SMILESCc1nc(NC(=O)NCc2ccccc2)sc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16N4O3S/c1-12-16(14-8-5-9-15(10-14)22(24)25)26-18(20-12)21-17(23)19-11-13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H2,19,20,21,23)
InChIKeyBHTAREQOWMDQCL-UHFFFAOYSA-N
XLogP4.35
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 54.35
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-benzyl-3-[4-methyl-5-(3-nitrophenyl)-1,3-thiazol-2-yl]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-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 39040887
2-(methylamino)-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-5-nitrobenzamide
CID 37201234
1-benzyl-3-(5,7-dimethyl-1,3-benzothiazol-2-yl)urea
CID 121080904
1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 42733059
N-benzyl-3-nitro(11C)benzamide
CID 71606846
2-methyl-3-[(3-nitrophenyl)methylcarbamoylamino]propanoic acid
CID 62671179
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea
CID 27870291
2-(3-fluorophenyl)-N-[2-[(4-methyl-5-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]acetamide
CID 55851828
1-benzyl-3-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]urea
CID 177386987
1-[(3,5-difluorophenyl)methyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549200
4-chloro-N-[4-methyl-5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 43836533
2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid;methanol
CID 158238008

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-methyl-5-(3-nitrophenyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-benzyl-3-[4-methyl-5-(3-nitrophenyl)-1,3-thiazol-2-yl]urea (CID 18322909) is 1-benzyl-3-[4-methyl-5-(3-nitrophenyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-benzyl-3-[4-methyl-5-(3-nitrophenyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-benzyl-3-[4-methyl-5-(3-nitrophenyl)-1,3-thiazol-2-yl]urea is Cc1nc(NC(=O)NCc2ccccc2)sc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-benzyl-3-[4-methyl-5-(3-nitrophenyl)-1,3-thiazol-2-yl]urea?
The InChIKey is BHTAREQOWMDQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-12-16(14-8-5-9-15(10-14)22(24)25)26-18(20-12)21-17(23)19-11-13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H2,19,20,21,23).
What are the key properties of 1-benzyl-3-[4-methyl-5-(3-nitrophenyl)-1,3-thiazol-2-yl]urea?
1-benzyl-3-[4-methyl-5-(3-nitrophenyl)-1,3-thiazol-2-yl]urea has a molecular weight of 368.42 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-methyl-5-(3-nitrophenyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 18322909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).