4-methyl-N-[(5-methyl-2,1,3-benzothiadiazol-4-yl)carbamothioyl]benzamide

C16H14N4OS2 — CID 12005204

IUPAC4-methyl-N-[(5-methyl-2,1,3-benzothiadiazol-4-yl)carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2c(C)ccc3nsnc23)cc1
InChIInChI=1S/C16H14N4OS2/c1-9-3-6-11(7-4-9)15(21)18-16(22)17-13-10(2)5-8-12-14(13)20-23-19-12/h3-8H,1-2H3,(H2,17,18,21,22)
InChIKeyVFCPXLMCJBBWBV-UHFFFAOYSA-N
MW342.45 g/mol
LogP3.43
Rot. Bonds2

About 4-methyl-N-[(5-methyl-2,1,3-benzothiadiazol-4-yl)carbamothioyl]benzamide

4-methyl-N-[(5-methyl-2,1,3-benzothiadiazol-4-yl)carbamothioyl]benzamide (PubChem CID 12005204) has the molecular formula C16H14N4OS2 and a molecular weight of 342.45 g/mol. Its IUPAC name is 4-methyl-N-[(5-methyl-2,1,3-benzothiadiazol-4-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(5-methyl-2,1,3-benzothiadiazol-4-yl)carbamothioyl]benzamide
PubChem CID12005204
Molecular FormulaC16H14N4OS2
Molecular Weight342.45 g/mol
Exact Mass342.06
IUPAC Name4-methyl-N-[(5-methyl-2,1,3-benzothiadiazol-4-yl)carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2c(C)ccc3nsnc23)cc1
InChIInChI=1S/C16H14N4OS2/c1-9-3-6-11(7-4-9)15(21)18-16(22)17-13-10(2)5-8-12-14(13)20-23-19-12/h3-8H,1-2H3,(H2,17,18,21,22)
InChIKeyVFCPXLMCJBBWBV-UHFFFAOYSA-N
XLogP3.43
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(5-methyl-2,1,3-benzothiadiazol-4-yl)carbamothioyl]benzamide?
The IUPAC name of 4-methyl-N-[(5-methyl-2,1,3-benzothiadiazol-4-yl)carbamothioyl]benzamide (CID 12005204) is 4-methyl-N-[(5-methyl-2,1,3-benzothiadiazol-4-yl)carbamothioyl]benzamide.
What is the SMILES notation for 4-methyl-N-[(5-methyl-2,1,3-benzothiadiazol-4-yl)carbamothioyl]benzamide?
The canonical SMILES for 4-methyl-N-[(5-methyl-2,1,3-benzothiadiazol-4-yl)carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)Nc2c(C)ccc3nsnc23)cc1.
What is the InChIKey of 4-methyl-N-[(5-methyl-2,1,3-benzothiadiazol-4-yl)carbamothioyl]benzamide?
The InChIKey is VFCPXLMCJBBWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS2/c1-9-3-6-11(7-4-9)15(21)18-16(22)17-13-10(2)5-8-12-14(13)20-23-19-12/h3-8H,1-2H3,(H2,17,18,21,22).
What are the key properties of 4-methyl-N-[(5-methyl-2,1,3-benzothiadiazol-4-yl)carbamothioyl]benzamide?
4-methyl-N-[(5-methyl-2,1,3-benzothiadiazol-4-yl)carbamothioyl]benzamide has a molecular weight of 342.45 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(5-methyl-2,1,3-benzothiadiazol-4-yl)carbamothioyl]benzamide is sourced from PubChem (CID 12005204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).