N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,2,4-thiadiazol-5-amine

C12H14N4S — CID 105357862

IUPACN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,2,4-thiadiazol-5-amine
SMILESCc1nsc(NCc2ccc3c(c2)CNC3)n1
InChIInChI=1S/C12H14N4S/c1-8-15-12(17-16-8)14-5-9-2-3-10-6-13-7-11(10)4-9/h2-4,13H,5-7H2,1H3,(H,14,15,16)
InChIKeyTWHKCGMFJKSSEB-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.06
Rot. Bonds3

About N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,2,4-thiadiazol-5-amine

N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,2,4-thiadiazol-5-amine (PubChem CID 105357862) has the molecular formula C12H14N4S and a molecular weight of 246.34 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,2,4-thiadiazol-5-amine
PubChem CID105357862
Molecular FormulaC12H14N4S
Molecular Weight246.34 g/mol
Exact Mass246.09
IUPAC NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,2,4-thiadiazol-5-amine
SMILESCc1nsc(NCc2ccc3c(c2)CNC3)n1
InChIInChI=1S/C12H14N4S/c1-8-15-12(17-16-8)14-5-9-2-3-10-6-13-7-11(10)4-9/h2-4,13H,5-7H2,1H3,(H,14,15,16)
InChIKeyTWHKCGMFJKSSEB-UHFFFAOYSA-N
XLogP2.06
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,2,4-thiadiazol-5-amine (CID 105357862) is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,2,4-thiadiazol-5-amine is Cc1nsc(NCc2ccc3c(c2)CNC3)n1.
What is the InChIKey of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,2,4-thiadiazol-5-amine?
The InChIKey is TWHKCGMFJKSSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S/c1-8-15-12(17-16-8)14-5-9-2-3-10-6-13-7-11(10)4-9/h2-4,13H,5-7H2,1H3,(H,14,15,16).
What are the key properties of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,2,4-thiadiazol-5-amine?
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,2,4-thiadiazol-5-amine has a molecular weight of 246.34 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 105357862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).