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

C12H10F3N3OS2 — CID 741744

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide
SMILESCCSc1nnc(NC(=O)c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C12H10F3N3OS2/c1-2-20-11-18-17-10(21-11)16-9(19)7-4-3-5-8(6-7)12(13,14)15/h3-6H,2H2,1H3,(H,16,17,19)
InChIKeyBRTLSZCHVHNSNZ-UHFFFAOYSA-N
MW333.36 g/mol
LogP3.92
Rot. Bonds4

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

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide (PubChem CID 741744) has the molecular formula C12H10F3N3OS2 and a molecular weight of 333.36 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide
PubChem CID741744
Molecular FormulaC12H10F3N3OS2
Molecular Weight333.36 g/mol
Exact Mass333.02
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide
SMILESCCSc1nnc(NC(=O)c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C12H10F3N3OS2/c1-2-20-11-18-17-10(21-11)16-9(19)7-4-3-5-8(6-7)12(13,14)15/h3-6H,2H2,1H3,(H,16,17,19)
InChIKeyBRTLSZCHVHNSNZ-UHFFFAOYSA-N
XLogP3.92
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 53.92
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

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 8800607
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 44957660
N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 44956972
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxybenzamide
CID 872286
3-cyano-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2635787
3-bromo-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 5165487
3-bromo-N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 23857070
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylbenzamide
CID 2885797
N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 4625526
4-chloro-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957610
4-methyl-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 18561267
3-nitro-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833248

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide (CID 741744) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide is CCSc1nnc(NC(=O)c2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is BRTLSZCHVHNSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3OS2/c1-2-20-11-18-17-10(21-11)16-9(19)7-4-3-5-8(6-7)12(13,14)15/h3-6H,2H2,1H3,(H,16,17,19).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 333.36 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 741744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).