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

C9H13F3N4S2 — CID 107304526

IUPAC3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide
SMILESCC(C)N(CCC(N)=S)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H13F3N4S2/c1-5(2)16(4-3-6(13)17)8-14-7(15-18-8)9(10,11)12/h5H,3-4H2,1-2H3,(H2,13,17)
InChIKeyHULBTRNSEAKHKA-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.45
Rot. Bonds5

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

3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide (PubChem CID 107304526) has the molecular formula C9H13F3N4S2 and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide.

Molecular Properties

Compound Name3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide
PubChem CID107304526
Molecular FormulaC9H13F3N4S2
Molecular Weight298.36 g/mol
Exact Mass298.05
IUPAC Name3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide
SMILESCC(C)N(CCC(N)=S)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H13F3N4S2/c1-5(2)16(4-3-6(13)17)8-14-7(15-18-8)9(10,11)12/h5H,3-4H2,1-2H3,(H2,13,17)
InChIKeyHULBTRNSEAKHKA-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide?
The IUPAC name of 3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide (CID 107304526) is 3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide.
What is the SMILES notation for 3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide?
The canonical SMILES for 3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide is CC(C)N(CCC(N)=S)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide?
The InChIKey is HULBTRNSEAKHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4S2/c1-5(2)16(4-3-6(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-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide?
3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide has a molecular weight of 298.36 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide is sourced from PubChem (CID 107304526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).