2,3,5-trimethyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenecarbothioamide

C13H12F3N3S2 — CID 20713489

IUPAC2,3,5-trimethyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenecarbothioamide
SMILESCc1cc(C(N)=S)c(C)c(C)c1-c1nnc(C(F)(F)F)s1
InChIInChI=1S/C13H12F3N3S2/c1-5-4-8(10(17)20)6(2)7(3)9(5)11-18-19-12(21-11)13(14,15)16/h4H,1-3H3,(H2,17,20)
InChIKeyISVDMNXUPLNFSG-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.78
Rot. Bonds2

About 2,3,5-trimethyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenecarbothioamide

2,3,5-trimethyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenecarbothioamide (PubChem CID 20713489) has the molecular formula C13H12F3N3S2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 2,3,5-trimethyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2,3,5-trimethyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenecarbothioamide
PubChem CID20713489
Molecular FormulaC13H12F3N3S2
Molecular Weight331.39 g/mol
Exact Mass331.04
IUPAC Name2,3,5-trimethyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenecarbothioamide
SMILESCc1cc(C(N)=S)c(C)c(C)c1-c1nnc(C(F)(F)F)s1
InChIInChI=1S/C13H12F3N3S2/c1-5-4-8(10(17)20)6(2)7(3)9(5)11-18-19-12(21-11)13(14,15)16/h4H,1-3H3,(H2,17,20)
InChIKeyISVDMNXUPLNFSG-UHFFFAOYSA-N
XLogP3.78
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-Dimethylphenyl)-1,3,4-thiadiazol-2-amine
CID 744074
5-Mesityl-1,3,4-thiadiazol-2-amine
CID 3458420
2-Propyl-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
CID 134955904
2-Chloro-5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
CID 14091165
2-(Difluoromethylsulfanyl)-5-(2-methylphenyl)-1,3,4-thiadiazole
CID 20186074
2-(2,3-Difluoro-4-methylphenyl)-5-methyl-1,3,4-thiadiazole
CID 22899585
2-Dodecyl-5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,3,4-thiadiazole
CID 23366372
2-(4-Propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 58689200
2-Methyl-5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
CID 67409877
2-Methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazole
CID 68093527
2-[3-(Trifluoromethyl)phenyl]-5-phenyl-1,3,4-thiadiazole
CID 71503593
2-Tert-butyl-5-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
CID 89667265

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenecarbothioamide?
The IUPAC name of 2,3,5-trimethyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenecarbothioamide (CID 20713489) is 2,3,5-trimethyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenecarbothioamide.
What is the SMILES notation for 2,3,5-trimethyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenecarbothioamide?
The canonical SMILES for 2,3,5-trimethyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenecarbothioamide is Cc1cc(C(N)=S)c(C)c(C)c1-c1nnc(C(F)(F)F)s1.
What is the InChIKey of 2,3,5-trimethyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenecarbothioamide?
The InChIKey is ISVDMNXUPLNFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3S2/c1-5-4-8(10(17)20)6(2)7(3)9(5)11-18-19-12(21-11)13(14,15)16/h4H,1-3H3,(H2,17,20).
What are the key properties of 2,3,5-trimethyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenecarbothioamide?
2,3,5-trimethyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenecarbothioamide has a molecular weight of 331.39 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenecarbothioamide is sourced from PubChem (CID 20713489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).