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

C7H9F3N4S2 — CID 114449538

IUPAC3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide
SMILESCN(CCC(N)=S)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H9F3N4S2/c1-14(3-2-4(11)15)6-13-12-5(16-6)7(8,9)10/h2-3H2,1H3,(H2,11,15)
InChIKeyYPDXUQODLHQCRU-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.67
Rot. Bonds4

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

3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide (PubChem CID 114449538) has the molecular formula C7H9F3N4S2 and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide.

Molecular Properties

Compound Name3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide
PubChem CID114449538
Molecular FormulaC7H9F3N4S2
Molecular Weight270.31 g/mol
Exact Mass270.02
IUPAC Name3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide
SMILESCN(CCC(N)=S)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H9F3N4S2/c1-14(3-2-4(11)15)6-13-12-5(16-6)7(8,9)10/h2-3H2,1H3,(H2,11,15)
InChIKeyYPDXUQODLHQCRU-UHFFFAOYSA-N
XLogP1.67
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.67
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-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide?
The IUPAC name of 3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide (CID 114449538) is 3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide.
What is the SMILES notation for 3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide?
The canonical SMILES for 3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide is CN(CCC(N)=S)c1nnc(C(F)(F)F)s1.
What is the InChIKey of 3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide?
The InChIKey is YPDXUQODLHQCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4S2/c1-14(3-2-4(11)15)6-13-12-5(16-6)7(8,9)10/h2-3H2,1H3,(H2,11,15).
What are the key properties of 3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide?
3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide has a molecular weight of 270.31 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide is sourced from PubChem (CID 114449538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).