N-(6-methylsulfanylhexyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C10H16F3N3S2 — CID 114126035

IUPACN-(6-methylsulfanylhexyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCSCCCCCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H16F3N3S2/c1-17-7-5-3-2-4-6-14-9-15-8(16-18-9)10(11,12)13/h2-7H2,1H3,(H,14,15,16)
InChIKeyYMTOQPNNMLLLDX-UHFFFAOYSA-N
MW299.39 g/mol
LogP3.89
Rot. Bonds8

About N-(6-methylsulfanylhexyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-(6-methylsulfanylhexyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 114126035) has the molecular formula C10H16F3N3S2 and a molecular weight of 299.39 g/mol. Its IUPAC name is N-(6-methylsulfanylhexyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(6-methylsulfanylhexyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID114126035
Molecular FormulaC10H16F3N3S2
Molecular Weight299.39 g/mol
Exact Mass299.07
IUPAC NameN-(6-methylsulfanylhexyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCSCCCCCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H16F3N3S2/c1-17-7-5-3-2-4-6-14-9-15-8(16-18-9)10(11,12)13/h2-7H2,1H3,(H,14,15,16)
InChIKeyYMTOQPNNMLLLDX-UHFFFAOYSA-N
XLogP3.89
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfanylhexyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(6-methylsulfanylhexyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 114126035) is N-(6-methylsulfanylhexyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(6-methylsulfanylhexyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(6-methylsulfanylhexyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CSCCCCCCNc1nc(C(F)(F)F)ns1.
What is the InChIKey of N-(6-methylsulfanylhexyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is YMTOQPNNMLLLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3S2/c1-17-7-5-3-2-4-6-14-9-15-8(16-18-9)10(11,12)13/h2-7H2,1H3,(H,14,15,16).
What are the key properties of N-(6-methylsulfanylhexyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(6-methylsulfanylhexyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 299.39 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfanylhexyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 114126035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).