N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-4-methylbenzamide

C15H12N4OS2 — CID 880426

IUPACN-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cccc3nsnc23)cc1
InChIInChI=1S/C15H12N4OS2/c1-9-5-7-10(8-6-9)14(20)17-15(21)16-11-3-2-4-12-13(11)19-22-18-12/h2-8H,1H3,(H2,16,17,20,21)
InChIKeyQFNOALBMEJDQKY-UHFFFAOYSA-N
MW328.42 g/mol
LogP3.13
Rot. Bonds2

About N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-4-methylbenzamide

N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-4-methylbenzamide (PubChem CID 880426) has the molecular formula C15H12N4OS2 and a molecular weight of 328.42 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-4-methylbenzamide
PubChem CID880426
Molecular FormulaC15H12N4OS2
Molecular Weight328.42 g/mol
Exact Mass328.05
IUPAC NameN-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cccc3nsnc23)cc1
InChIInChI=1S/C15H12N4OS2/c1-9-5-7-10(8-6-9)14(20)17-15(21)16-11-3-2-4-12-13(11)19-22-18-12/h2-8H,1H3,(H2,16,17,20,21)
InChIKeyQFNOALBMEJDQKY-UHFFFAOYSA-N
XLogP3.13
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide
CID 6621516
N-(2,1,3-benzothiadiazol-4-yl)-4-fluorobenzamide
CID 661175
N-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamothioyl]-2-fluorobenzamide
CID 1969813
4-methyl-N-[[(5-methyl-2,1,3-benzothiadiazol-4-yl)amino]-sulfanylidenemethyl]benzamide
CID 12005204
N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 1335187
2-fluoro-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide
CID 2279390
N-[4-(1H-benzotriazol-5-ylcarbamothioylamino)phenyl]-2,6-difluoro-benzamide
CID 15955545
N-(2,1,3-benzoxadiazol-4-ylcarbamothioyl)benzamide
CID 2826341
N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzamide
CID 3160956
N1,N4-bis(2,1,3-benzothiadiazol-4-yl)terephthalamide
CID 269362
N-(2,1,3-benzothiadiazol-4-yl)-2-fluorobenzamide
CID 836470
N-(2,1,3-benzothiadiazol-4-yl)-2,4-difluorobenzamide
CID 974358

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-4-methylbenzamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-4-methylbenzamide (CID 880426) is N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-4-methylbenzamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-4-methylbenzamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2cccc3nsnc23)cc1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-4-methylbenzamide?
The InChIKey is QFNOALBMEJDQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4OS2/c1-9-5-7-10(8-6-9)14(20)17-15(21)16-11-3-2-4-12-13(11)19-22-18-12/h2-8H,1H3,(H2,16,17,20,21).
What are the key properties of N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-4-methylbenzamide?
N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-4-methylbenzamide has a molecular weight of 328.42 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-4-methylbenzamide is sourced from PubChem (CID 880426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).