3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanethioamide

C9H13F3N4S2 — CID 107304524

IUPAC3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanethioamide
SMILESCCN(CC(C)C(N)=S)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H13F3N4S2/c1-3-16(4-5(2)6(13)17)8-14-7(15-18-8)9(10,11)12/h5H,3-4H2,1-2H3,(H2,13,17)
InChIKeyYEGIVGDDQYRSGL-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.31
Rot. Bonds5

About 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanethioamide

3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanethioamide (PubChem CID 107304524) has the molecular formula C9H13F3N4S2 and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanethioamide
PubChem CID107304524
Molecular FormulaC9H13F3N4S2
Molecular Weight298.36 g/mol
Exact Mass298.05
IUPAC Name3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanethioamide
SMILESCCN(CC(C)C(N)=S)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H13F3N4S2/c1-3-16(4-5(2)6(13)17)8-14-7(15-18-8)9(10,11)12/h5H,3-4H2,1-2H3,(H2,13,17)
InChIKeyYEGIVGDDQYRSGL-UHFFFAOYSA-N
XLogP2.31
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
CID 65267507
N-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65267701
3-tert-butyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
CID 65271052
3-propan-2-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
CID 65271108
3-propyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
CID 65271165
3-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
CID 65271166
3-tert-butyl-N-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 65274379
3-propan-2-yl-N-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 65274381
N-(2,2-difluoroethyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 79838861
3-propan-2-yl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine
CID 79840088
N-(2-methylpropyl)-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 79964699
3,3,3-Trifluoro-2-(3-methyl-1,2,4-thiadiazol-5-yl)propan-1-amine
CID 82394683

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanethioamide?
The IUPAC name of 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanethioamide (CID 107304524) is 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanethioamide?
The canonical SMILES for 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanethioamide is CCN(CC(C)C(N)=S)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanethioamide?
The InChIKey is YEGIVGDDQYRSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4S2/c1-3-16(4-5(2)6(13)17)8-14-7(15-18-8)9(10,11)12/h5H,3-4H2,1-2H3,(H2,13,17).
What are the key properties of 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanethioamide?
3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanethioamide has a molecular weight of 298.36 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanethioamide is sourced from PubChem (CID 107304524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).