3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(methylamino)-1,3,4-thiadiazole-2-thione

C13H16N4S2 — CID 9183916

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(methylamino)-1,3,4-thiadiazole-2-thione
SMILESCNc1nn(CN2CCc3ccccc3C2)c(=S)s1
InChIInChI=1S/C13H16N4S2/c1-14-12-15-17(13(18)19-12)9-16-7-6-10-4-2-3-5-11(10)8-16/h2-5H,6-9H2,1H3,(H,14,15)
InChIKeyIKTNBWMZWZCAHK-UHFFFAOYSA-N
MW292.43 g/mol
LogP2.73
Rot. Bonds3

About 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(methylamino)-1,3,4-thiadiazole-2-thione

3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(methylamino)-1,3,4-thiadiazole-2-thione (PubChem CID 9183916) has the molecular formula C13H16N4S2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(methylamino)-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(methylamino)-1,3,4-thiadiazole-2-thione
PubChem CID9183916
Molecular FormulaC13H16N4S2
Molecular Weight292.43 g/mol
Exact Mass292.08
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(methylamino)-1,3,4-thiadiazole-2-thione
SMILESCNc1nn(CN2CCc3ccccc3C2)c(=S)s1
InChIInChI=1S/C13H16N4S2/c1-14-12-15-17(13(18)19-12)9-16-7-6-10-4-2-3-5-11(10)8-16/h2-5H,6-9H2,1H3,(H,14,15)
InChIKeyIKTNBWMZWZCAHK-UHFFFAOYSA-N
XLogP2.73
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(methylamino)-1,3,4-thiadiazole-2-thione?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(methylamino)-1,3,4-thiadiazole-2-thione (CID 9183916) is 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(methylamino)-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(methylamino)-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(methylamino)-1,3,4-thiadiazole-2-thione is CNc1nn(CN2CCc3ccccc3C2)c(=S)s1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(methylamino)-1,3,4-thiadiazole-2-thione?
The InChIKey is IKTNBWMZWZCAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S2/c1-14-12-15-17(13(18)19-12)9-16-7-6-10-4-2-3-5-11(10)8-16/h2-5H,6-9H2,1H3,(H,14,15).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(methylamino)-1,3,4-thiadiazole-2-thione?
3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(methylamino)-1,3,4-thiadiazole-2-thione has a molecular weight of 292.43 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(methylamino)-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 9183916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).