N-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine

C13H12N4S — CID 142575126

IUPACN-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine
SMILESCNc1cc2cc(-c3nnc(C)s3)ccc2cn1
InChIInChI=1S/C13H12N4S/c1-8-16-17-13(18-8)9-3-4-10-7-15-12(14-2)6-11(10)5-9/h3-7H,1-2H3,(H,14,15)
InChIKeyNOEYIDTZZSYLML-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.10
Rot. Bonds2

About N-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine

N-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine (PubChem CID 142575126) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is N-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine.

Molecular Properties

Compound NameN-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine
PubChem CID142575126
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC NameN-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine
SMILESCNc1cc2cc(-c3nnc(C)s3)ccc2cn1
InChIInChI=1S/C13H12N4S/c1-8-16-17-13(18-8)9-3-4-10-7-15-12(14-2)6-11(10)5-9/h3-7H,1-2H3,(H,14,15)
InChIKeyNOEYIDTZZSYLML-UHFFFAOYSA-N
XLogP3.10
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine?
The IUPAC name of N-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine (CID 142575126) is N-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine.
What is the SMILES notation for N-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine?
The canonical SMILES for N-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine is CNc1cc2cc(-c3nnc(C)s3)ccc2cn1.
What is the InChIKey of N-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine?
The InChIKey is NOEYIDTZZSYLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-8-16-17-13(18-8)9-3-4-10-7-15-12(14-2)6-11(10)5-9/h3-7H,1-2H3,(H,14,15).
What are the key properties of N-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine?
N-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine has a molecular weight of 256.33 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine is sourced from PubChem (CID 142575126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).