3-(ethylsulfanylmethyl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine

C9H17N3S2 — CID 65268117

IUPAC3-(ethylsulfanylmethyl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
SMILESCCSCc1nsc(NCC(C)C)n1
InChIInChI=1S/C9H17N3S2/c1-4-13-6-8-11-9(14-12-8)10-5-7(2)3/h7H,4-6H2,1-3H3,(H,10,11,12)
InChIKeyGDHLQNZHGFBQCZ-UHFFFAOYSA-N
MW231.39 g/mol
LogP2.86
Rot. Bonds6

About 3-(ethylsulfanylmethyl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine

3-(ethylsulfanylmethyl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine (PubChem CID 65268117) has the molecular formula C9H17N3S2 and a molecular weight of 231.39 g/mol. Its IUPAC name is 3-(ethylsulfanylmethyl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-(ethylsulfanylmethyl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
PubChem CID65268117
Molecular FormulaC9H17N3S2
Molecular Weight231.39 g/mol
Exact Mass231.09
IUPAC Name3-(ethylsulfanylmethyl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
SMILESCCSCc1nsc(NCC(C)C)n1
InChIInChI=1S/C9H17N3S2/c1-4-13-6-8-11-9(14-12-8)10-5-7(2)3/h7H,4-6H2,1-3H3,(H,10,11,12)
InChIKeyGDHLQNZHGFBQCZ-UHFFFAOYSA-N
XLogP2.86
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylsulfanylmethyl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-(ethylsulfanylmethyl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine (CID 65268117) is 3-(ethylsulfanylmethyl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-(ethylsulfanylmethyl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-(ethylsulfanylmethyl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine is CCSCc1nsc(NCC(C)C)n1.
What is the InChIKey of 3-(ethylsulfanylmethyl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is GDHLQNZHGFBQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S2/c1-4-13-6-8-11-9(14-12-8)10-5-7(2)3/h7H,4-6H2,1-3H3,(H,10,11,12).
What are the key properties of 3-(ethylsulfanylmethyl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
3-(ethylsulfanylmethyl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 231.39 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylsulfanylmethyl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65268117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).