3-[2-methylpropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide

C10H15F3N4S2 — CID 107304528

IUPAC3-[2-methylpropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide
SMILESCC(C)CN(CCC(N)=S)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H15F3N4S2/c1-6(2)5-17(4-3-7(14)18)9-15-8(16-19-9)10(11,12)13/h6H,3-5H2,1-2H3,(H2,14,18)
InChIKeySWQIBPYILHFQKI-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.70
Rot. Bonds6

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

3-[2-methylpropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide (PubChem CID 107304528) has the molecular formula C10H15F3N4S2 and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-[2-methylpropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide.

Molecular Properties

Compound Name3-[2-methylpropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide
PubChem CID107304528
Molecular FormulaC10H15F3N4S2
Molecular Weight312.39 g/mol
Exact Mass312.07
IUPAC Name3-[2-methylpropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide
SMILESCC(C)CN(CCC(N)=S)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H15F3N4S2/c1-6(2)5-17(4-3-7(14)18)9-15-8(16-19-9)10(11,12)13/h6H,3-5H2,1-2H3,(H2,14,18)
InChIKeySWQIBPYILHFQKI-UHFFFAOYSA-N
XLogP2.70
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.70
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-[2-methylpropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide?
The IUPAC name of 3-[2-methylpropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide (CID 107304528) is 3-[2-methylpropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide.
What is the SMILES notation for 3-[2-methylpropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide?
The canonical SMILES for 3-[2-methylpropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide is CC(C)CN(CCC(N)=S)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 3-[2-methylpropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide?
The InChIKey is SWQIBPYILHFQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4S2/c1-6(2)5-17(4-3-7(14)18)9-15-8(16-19-9)10(11,12)13/h6H,3-5H2,1-2H3,(H2,14,18).
What are the key properties of 3-[2-methylpropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide?
3-[2-methylpropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide has a molecular weight of 312.39 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide is sourced from PubChem (CID 107304528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).