N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethylsulfanyl)benzamide

C13H12F3N3OS2 — CID 24506412

IUPACN-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethylsulfanyl)benzamide
SMILESCC(C)c1nnc(NC(=O)c2ccc(SC(F)(F)F)cc2)s1
InChIInChI=1S/C13H12F3N3OS2/c1-7(2)11-18-19-12(21-11)17-10(20)8-3-5-9(6-4-8)22-13(14,15)16/h3-7H,1-2H3,(H,17,19,20)
InChIKeyALOQCUVFDMAIKE-UHFFFAOYSA-N
MW347.39 g/mol
LogP4.53
Rot. Bonds4

About N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethylsulfanyl)benzamide

N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethylsulfanyl)benzamide (PubChem CID 24506412) has the molecular formula C13H12F3N3OS2 and a molecular weight of 347.39 g/mol. Its IUPAC name is N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethylsulfanyl)benzamide
PubChem CID24506412
Molecular FormulaC13H12F3N3OS2
Molecular Weight347.39 g/mol
Exact Mass347.04
IUPAC NameN-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethylsulfanyl)benzamide
SMILESCC(C)c1nnc(NC(=O)c2ccc(SC(F)(F)F)cc2)s1
InChIInChI=1S/C13H12F3N3OS2/c1-7(2)11-18-19-12(21-11)17-10(20)8-3-5-9(6-4-8)22-13(14,15)16/h3-7H,1-2H3,(H,17,19,20)
InChIKeyALOQCUVFDMAIKE-UHFFFAOYSA-N
XLogP4.53
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-tert-butyl-1-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzene-1,4-dicarboxamide
CID 48851135
4-iodo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 32623816
4-ethyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 19225847
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 35849591
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3,5-bis(trifluoromethyl)benzamide
CID 24506360
4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 78820801
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide
CID 35865479
4-(cyanomethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 82179647
3,5-dimethyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 9247167
N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethylsulfanyl)benzamide
CID 56558275
3-acetamido-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 32623875
4-fluoro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 1086860

Frequently Asked Questions

What is the IUPAC name of N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethylsulfanyl)benzamide (CID 24506412) is N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethylsulfanyl)benzamide is CC(C)c1nnc(NC(=O)c2ccc(SC(F)(F)F)cc2)s1.
What is the InChIKey of N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethylsulfanyl)benzamide?
The InChIKey is ALOQCUVFDMAIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3OS2/c1-7(2)11-18-19-12(21-11)17-10(20)8-3-5-9(6-4-8)22-13(14,15)16/h3-7H,1-2H3,(H,17,19,20).
What are the key properties of N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethylsulfanyl)benzamide?
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethylsulfanyl)benzamide has a molecular weight of 347.39 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 24506412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).