1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)urea

C15H12N4O3S — CID 24970910

IUPAC1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)urea
SMILESCc1ccc2nc(NC(=O)Nc3cccc([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C15H12N4O3S/c1-9-5-6-12-13(7-9)23-15(17-12)18-14(20)16-10-3-2-4-11(8-10)19(21)22/h2-8H,1H3,(H2,16,17,18,20)
InChIKeyQPKZYTXXQMTJMC-UHFFFAOYSA-N
MW328.35 g/mol
LogP4.16
Rot. Bonds3

About 1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)urea

1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)urea (PubChem CID 24970910) has the molecular formula C15H12N4O3S and a molecular weight of 328.35 g/mol. Its IUPAC name is 1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)urea
PubChem CID24970910
Molecular FormulaC15H12N4O3S
Molecular Weight328.35 g/mol
Exact Mass328.06
IUPAC Name1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)urea
SMILESCc1ccc2nc(NC(=O)Nc3cccc([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C15H12N4O3S/c1-9-5-6-12-13(7-9)23-15(17-12)18-14(20)16-10-3-2-4-11(8-10)19(21)22/h2-8H,1H3,(H2,16,17,18,20)
InChIKeyQPKZYTXXQMTJMC-UHFFFAOYSA-N
XLogP4.16
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 54.16
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'}

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Related Compounds

1-(3-aminophenyl)-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 29277539
2-[(3-chlorophenyl)carbamoylamino]-4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 16897523
N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 19298515
5-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 39089503
2-methyl-N-(3-nitrophenyl)-1,3-benzothiazole-6-carboxamide
CID 976614
methyl 2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazole-6-carboxylate
CID 121080649
2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 41211519
3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 1308942
3-nitro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide
CID 17336201
1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382480
1-(5-methyl-2-pyridinyl)-3-(3-nitrophenyl)urea
CID 971660
N-(6-methyl-1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 16803770

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)urea?
The IUPAC name of 1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)urea (CID 24970910) is 1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)urea is Cc1ccc2nc(NC(=O)Nc3cccc([N+](=O)[O-])c3)sc2c1.
What is the InChIKey of 1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)urea?
The InChIKey is QPKZYTXXQMTJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3S/c1-9-5-6-12-13(7-9)23-15(17-12)18-14(20)16-10-3-2-4-11(8-10)19(21)22/h2-8H,1H3,(H2,16,17,18,20).
What are the key properties of 1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)urea?
1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)urea has a molecular weight of 328.35 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)urea is sourced from PubChem (CID 24970910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).