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

C8H11F3N4S2 — CID 114449540

IUPAC2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide
SMILESCC(CN(C)c1nnc(C(F)(F)F)s1)C(N)=S
InChIInChI=1S/C8H11F3N4S2/c1-4(5(12)16)3-15(2)7-14-13-6(17-7)8(9,10)11/h4H,3H2,1-2H3,(H2,12,16)
InChIKeyBKZMVGDAPYGXHW-UHFFFAOYSA-N
MW284.33 g/mol
LogP1.92
Rot. Bonds4

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

2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide (PubChem CID 114449540) has the molecular formula C8H11F3N4S2 and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide.

Molecular Properties

Compound Name2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide
PubChem CID114449540
Molecular FormulaC8H11F3N4S2
Molecular Weight284.33 g/mol
Exact Mass284.04
IUPAC Name2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide
SMILESCC(CN(C)c1nnc(C(F)(F)F)s1)C(N)=S
InChIInChI=1S/C8H11F3N4S2/c1-4(5(12)16)3-15(2)7-14-13-6(17-7)8(9,10)11/h4H,3H2,1-2H3,(H2,12,16)
InChIKeyBKZMVGDAPYGXHW-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
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 2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide?
The IUPAC name of 2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide (CID 114449540) is 2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide.
What is the SMILES notation for 2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide?
The canonical SMILES for 2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide is CC(CN(C)c1nnc(C(F)(F)F)s1)C(N)=S.
What is the InChIKey of 2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide?
The InChIKey is BKZMVGDAPYGXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4S2/c1-4(5(12)16)3-15(2)7-14-13-6(17-7)8(9,10)11/h4H,3H2,1-2H3,(H2,12,16).
What are the key properties of 2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide?
2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide has a molecular weight of 284.33 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide is sourced from PubChem (CID 114449540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).