3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanethioamide

C8H11F3N4S2 — CID 107304532

IUPAC3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanethioamide
SMILESCC(CC(N)=S)N(C)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H11F3N4S2/c1-4(3-5(12)16)15(2)7-13-6(14-17-7)8(9,10)11/h4H,3H2,1-2H3,(H2,12,16)
InChIKeyJEOAMUJNEZPYOM-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.06
Rot. Bonds4

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

3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanethioamide (PubChem CID 107304532) has the molecular formula C8H11F3N4S2 and a molecular weight of 284.33 g/mol. Its IUPAC name is 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanethioamide.

Molecular Properties

Compound Name3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanethioamide
PubChem CID107304532
Molecular FormulaC8H11F3N4S2
Molecular Weight284.33 g/mol
Exact Mass284.04
IUPAC Name3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanethioamide
SMILESCC(CC(N)=S)N(C)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H11F3N4S2/c1-4(3-5(12)16)15(2)7-13-6(14-17-7)8(9,10)11/h4H,3H2,1-2H3,(H2,12,16)
InChIKeyJEOAMUJNEZPYOM-UHFFFAOYSA-N
XLogP2.06
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.06
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

N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304640
N-propan-2-yl-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65268712
3-propyl-N-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 65274436
3-ethyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine
CID 79839998
N-propyl-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 79964533
N-propan-2-yl-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 79964615
3-methyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine
CID 104854488
3-ethyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine
CID 104854524
3-propyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine
CID 105940300
N'-cyclopropyl-N'-ethyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine
CID 105967748
2-N-cyclopropyl-2-N-methyl-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,2-diamine
CID 105968559
N'-butan-2-yl-N'-methyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine
CID 105970127

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanethioamide?
The IUPAC name of 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanethioamide (CID 107304532) is 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanethioamide.
What is the SMILES notation for 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanethioamide?
The canonical SMILES for 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanethioamide is CC(CC(N)=S)N(C)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanethioamide?
The InChIKey is JEOAMUJNEZPYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4S2/c1-4(3-5(12)16)15(2)7-13-6(14-17-7)8(9,10)11/h4H,3H2,1-2H3,(H2,12,16).
What are the key properties of 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanethioamide?
3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanethioamide has a molecular weight of 284.33 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanethioamide is sourced from PubChem (CID 107304532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).