5-amino-3-methylsulfanyl-1-(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrazole-4-carbonitrile

C14H16N6S2 — CID 23931313

IUPAC5-amino-3-methylsulfanyl-1-(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrazole-4-carbonitrile
SMILESCSc1nc2c(c(-n3nc(SC)c(C#N)c3N)n1)CCCC2
InChIInChI=1S/C14H16N6S2/c1-21-13-9(7-15)11(16)20(19-13)12-8-5-3-4-6-10(8)17-14(18-12)22-2/h3-6,16H2,1-2H3
InChIKeyADOKHNZVGIAKFX-UHFFFAOYSA-N
MW332.46 g/mol
LogP2.44
Rot. Bonds3

About 5-amino-3-methylsulfanyl-1-(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrazole-4-carbonitrile

5-amino-3-methylsulfanyl-1-(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrazole-4-carbonitrile (PubChem CID 23931313) has the molecular formula C14H16N6S2 and a molecular weight of 332.46 g/mol. Its IUPAC name is 5-amino-3-methylsulfanyl-1-(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-methylsulfanyl-1-(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrazole-4-carbonitrile
PubChem CID23931313
Molecular FormulaC14H16N6S2
Molecular Weight332.46 g/mol
Exact Mass332.09
IUPAC Name5-amino-3-methylsulfanyl-1-(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrazole-4-carbonitrile
SMILESCSc1nc2c(c(-n3nc(SC)c(C#N)c3N)n1)CCCC2
InChIInChI=1S/C14H16N6S2/c1-21-13-9(7-15)11(16)20(19-13)12-8-5-3-4-6-10(8)17-14(18-12)22-2/h3-6,16H2,1-2H3
InChIKeyADOKHNZVGIAKFX-UHFFFAOYSA-N
XLogP2.44
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-amino-3-methylsulfanyl-1-(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-methylsulfanyl-1-(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-methylsulfanyl-1-(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrazole-4-carbonitrile (CID 23931313) is 5-amino-3-methylsulfanyl-1-(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-methylsulfanyl-1-(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-methylsulfanyl-1-(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrazole-4-carbonitrile is CSc1nc2c(c(-n3nc(SC)c(C#N)c3N)n1)CCCC2.
What is the InChIKey of 5-amino-3-methylsulfanyl-1-(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrazole-4-carbonitrile?
The InChIKey is ADOKHNZVGIAKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6S2/c1-21-13-9(7-15)11(16)20(19-13)12-8-5-3-4-6-10(8)17-14(18-12)22-2/h3-6,16H2,1-2H3.
What are the key properties of 5-amino-3-methylsulfanyl-1-(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrazole-4-carbonitrile?
5-amino-3-methylsulfanyl-1-(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrazole-4-carbonitrile has a molecular weight of 332.46 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-methylsulfanyl-1-(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 23931313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).