N-(2-prop-2-ynylsulfanylethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C8H8F3N3S2 — CID 104924414

IUPACN-(2-prop-2-ynylsulfanylethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESC#CCSCCNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H8F3N3S2/c1-2-4-15-5-3-12-7-14-13-6(16-7)8(9,10)11/h1H,3-5H2,(H,12,14)
InChIKeyXTCVJYKAIKRSBZ-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.34
Rot. Bonds5

About N-(2-prop-2-ynylsulfanylethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-(2-prop-2-ynylsulfanylethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 104924414) has the molecular formula C8H8F3N3S2 and a molecular weight of 267.30 g/mol. Its IUPAC name is N-(2-prop-2-ynylsulfanylethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2-prop-2-ynylsulfanylethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID104924414
Molecular FormulaC8H8F3N3S2
Molecular Weight267.30 g/mol
Exact Mass267.01
IUPAC NameN-(2-prop-2-ynylsulfanylethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESC#CCSCCNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H8F3N3S2/c1-2-4-15-5-3-12-7-14-13-6(16-7)8(9,10)11/h1H,3-5H2,(H,12,14)
InChIKeyXTCVJYKAIKRSBZ-UHFFFAOYSA-N
XLogP2.34
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-prop-2-ynylsulfanylethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2-prop-2-ynylsulfanylethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 104924414) is N-(2-prop-2-ynylsulfanylethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2-prop-2-ynylsulfanylethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2-prop-2-ynylsulfanylethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is C#CCSCCNc1nnc(C(F)(F)F)s1.
What is the InChIKey of N-(2-prop-2-ynylsulfanylethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is XTCVJYKAIKRSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3S2/c1-2-4-15-5-3-12-7-14-13-6(16-7)8(9,10)11/h1H,3-5H2,(H,12,14).
What are the key properties of N-(2-prop-2-ynylsulfanylethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-(2-prop-2-ynylsulfanylethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 267.30 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-prop-2-ynylsulfanylethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 104924414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).