3-methyl-5-(1,2,4-thiadiazol-5-ylsulfanyl)isoquinolin-8-amine

C12H10N4S2 — CID 102714165

IUPAC3-methyl-5-(1,2,4-thiadiazol-5-ylsulfanyl)isoquinolin-8-amine
SMILESCc1cc2c(Sc3ncns3)ccc(N)c2cn1
InChIInChI=1S/C12H10N4S2/c1-7-4-8-9(5-14-7)10(13)2-3-11(8)17-12-15-6-16-18-12/h2-6H,13H2,1H3
InChIKeyMZTVVILIZNDHPO-UHFFFAOYSA-N
MW274.37 g/mol
LogP3.13
Rot. Bonds2

About 3-methyl-5-(1,2,4-thiadiazol-5-ylsulfanyl)isoquinolin-8-amine

3-methyl-5-(1,2,4-thiadiazol-5-ylsulfanyl)isoquinolin-8-amine (PubChem CID 102714165) has the molecular formula C12H10N4S2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 3-methyl-5-(1,2,4-thiadiazol-5-ylsulfanyl)isoquinolin-8-amine.

Molecular Properties

Compound Name3-methyl-5-(1,2,4-thiadiazol-5-ylsulfanyl)isoquinolin-8-amine
PubChem CID102714165
Molecular FormulaC12H10N4S2
Molecular Weight274.37 g/mol
Exact Mass274.03
IUPAC Name3-methyl-5-(1,2,4-thiadiazol-5-ylsulfanyl)isoquinolin-8-amine
SMILESCc1cc2c(Sc3ncns3)ccc(N)c2cn1
InChIInChI=1S/C12H10N4S2/c1-7-4-8-9(5-14-7)10(13)2-3-11(8)17-12-15-6-16-18-12/h2-6H,13H2,1H3
InChIKeyMZTVVILIZNDHPO-UHFFFAOYSA-N
XLogP3.13
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(1,2,4-thiadiazol-5-ylsulfanyl)isoquinolin-8-amine?
The IUPAC name of 3-methyl-5-(1,2,4-thiadiazol-5-ylsulfanyl)isoquinolin-8-amine (CID 102714165) is 3-methyl-5-(1,2,4-thiadiazol-5-ylsulfanyl)isoquinolin-8-amine.
What is the SMILES notation for 3-methyl-5-(1,2,4-thiadiazol-5-ylsulfanyl)isoquinolin-8-amine?
The canonical SMILES for 3-methyl-5-(1,2,4-thiadiazol-5-ylsulfanyl)isoquinolin-8-amine is Cc1cc2c(Sc3ncns3)ccc(N)c2cn1.
What is the InChIKey of 3-methyl-5-(1,2,4-thiadiazol-5-ylsulfanyl)isoquinolin-8-amine?
The InChIKey is MZTVVILIZNDHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4S2/c1-7-4-8-9(5-14-7)10(13)2-3-11(8)17-12-15-6-16-18-12/h2-6H,13H2,1H3.
What are the key properties of 3-methyl-5-(1,2,4-thiadiazol-5-ylsulfanyl)isoquinolin-8-amine?
3-methyl-5-(1,2,4-thiadiazol-5-ylsulfanyl)isoquinolin-8-amine has a molecular weight of 274.37 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(1,2,4-thiadiazol-5-ylsulfanyl)isoquinolin-8-amine is sourced from PubChem (CID 102714165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).