N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)benzamide

C13H12F3N3OS2 — CID 5050280

IUPACN-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)benzamide
SMILESCCCSc1nnc(NC(=O)c2ccccc2C(F)(F)F)s1
InChIInChI=1S/C13H12F3N3OS2/c1-2-7-21-12-19-18-11(22-12)17-10(20)8-5-3-4-6-9(8)13(14,15)16/h3-6H,2,7H2,1H3,(H,17,18,20)
InChIKeyQZPJDAFERYJRAY-UHFFFAOYSA-N
MW347.39 g/mol
LogP4.31
Rot. Bonds5

About N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)benzamide

N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)benzamide (PubChem CID 5050280) has the molecular formula C13H12F3N3OS2 and a molecular weight of 347.39 g/mol. Its IUPAC name is N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)benzamide
PubChem CID5050280
Molecular FormulaC13H12F3N3OS2
Molecular Weight347.39 g/mol
Exact Mass347.04
IUPAC NameN-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)benzamide
SMILESCCCSc1nnc(NC(=O)c2ccccc2C(F)(F)F)s1
InChIInChI=1S/C13H12F3N3OS2/c1-2-7-21-12-19-18-11(22-12)17-10(20)8-5-3-4-6-9(8)13(14,15)16/h3-6H,2,7H2,1H3,(H,17,18,20)
InChIKeyQZPJDAFERYJRAY-UHFFFAOYSA-N
XLogP4.31
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 4985315
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
CID 44956875
N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
CID 4638620
N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
CID 44956878
4-(2-oxo-2-phenylacetyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19226665
N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
CID 16825507
N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-propylsulfanylbenzamide
CID 17321823
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide
CID 17321811
2-bromo-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4166563
2-prop-2-enylsulfanyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 5190615
2-methyl-3-[methyl(methylsulfonyl)amino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100516477

Frequently Asked Questions

What is the IUPAC name of N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)benzamide?
The IUPAC name of N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)benzamide (CID 5050280) is N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)benzamide is CCCSc1nnc(NC(=O)c2ccccc2C(F)(F)F)s1.
What is the InChIKey of N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)benzamide?
The InChIKey is QZPJDAFERYJRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3OS2/c1-2-7-21-12-19-18-11(22-12)17-10(20)8-5-3-4-6-9(8)13(14,15)16/h3-6H,2,7H2,1H3,(H,17,18,20).
What are the key properties of N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)benzamide?
N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)benzamide has a molecular weight of 347.39 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 5050280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).