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

C10H15F3N4S2 — CID 114449542

IUPAC3-[2-methylpropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide
SMILESCC(C)CN(CCC(N)=S)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H15F3N4S2/c1-6(2)5-17(4-3-7(14)18)9-16-15-8(19-9)10(11,12)13/h6H,3-5H2,1-2H3,(H2,14,18)
InChIKeyKZXSTLLZAYOISR-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.70
Rot. Bonds6

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

3-[2-methylpropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide (PubChem CID 114449542) has the molecular formula C10H15F3N4S2 and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-[2-methylpropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide.

Molecular Properties

Compound Name3-[2-methylpropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide
PubChem CID114449542
Molecular FormulaC10H15F3N4S2
Molecular Weight312.39 g/mol
Exact Mass312.07
IUPAC Name3-[2-methylpropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide
SMILESCC(C)CN(CCC(N)=S)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H15F3N4S2/c1-6(2)5-17(4-3-7(14)18)9-16-15-8(19-9)10(11,12)13/h6H,3-5H2,1-2H3,(H2,14,18)
InChIKeyKZXSTLLZAYOISR-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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Frequently Asked Questions

What is the IUPAC name of 3-[2-methylpropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide?
The IUPAC name of 3-[2-methylpropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide (CID 114449542) is 3-[2-methylpropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide.
What is the SMILES notation for 3-[2-methylpropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide?
The canonical SMILES for 3-[2-methylpropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide is CC(C)CN(CCC(N)=S)c1nnc(C(F)(F)F)s1.
What is the InChIKey of 3-[2-methylpropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide?
The InChIKey is KZXSTLLZAYOISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4S2/c1-6(2)5-17(4-3-7(14)18)9-16-15-8(19-9)10(11,12)13/h6H,3-5H2,1-2H3,(H2,14,18).
What are the key properties of 3-[2-methylpropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide?
3-[2-methylpropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-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-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide is sourced from PubChem (CID 114449542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).