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

C11H21N3S2 — CID 65267936

IUPACN-(2-methylpropyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)CNc1nc(CSCC(C)C)ns1
InChIInChI=1S/C11H21N3S2/c1-8(2)5-12-11-13-10(14-16-11)7-15-6-9(3)4/h8-9H,5-7H2,1-4H3,(H,12,13,14)
InChIKeyCLCCGSZMZQQWIX-UHFFFAOYSA-N
MW259.44 g/mol
LogP3.50
Rot. Bonds7

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

N-(2-methylpropyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 65267936) has the molecular formula C11H21N3S2 and a molecular weight of 259.44 g/mol. Its IUPAC name is N-(2-methylpropyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-methylpropyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-thiadiazol-5-amine
PubChem CID65267936
Molecular FormulaC11H21N3S2
Molecular Weight259.44 g/mol
Exact Mass259.12
IUPAC NameN-(2-methylpropyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)CNc1nc(CSCC(C)C)ns1
InChIInChI=1S/C11H21N3S2/c1-8(2)5-12-11-13-10(14-16-11)7-15-6-9(3)4/h8-9H,5-7H2,1-4H3,(H,12,13,14)
InChIKeyCLCCGSZMZQQWIX-UHFFFAOYSA-N
XLogP3.50
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-methylpropyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-thiadiazol-5-amine (CID 65267936) is N-(2-methylpropyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-methylpropyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-methylpropyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-thiadiazol-5-amine is CC(C)CNc1nc(CSCC(C)C)ns1.
What is the InChIKey of N-(2-methylpropyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is CLCCGSZMZQQWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S2/c1-8(2)5-12-11-13-10(14-16-11)7-15-6-9(3)4/h8-9H,5-7H2,1-4H3,(H,12,13,14).
What are the key properties of N-(2-methylpropyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-thiadiazol-5-amine?
N-(2-methylpropyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 259.44 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65267936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).