9-methyl-2-methylsulfanyl-5H-thiochromeno[4,3-d]pyrimidine

C13H12N2S2 — CID 1488852

IUPAC9-methyl-2-methylsulfanyl-5H-thiochromeno[4,3-d]pyrimidine
SMILESCSc1ncc2c(n1)-c1cc(C)ccc1SC2
InChIInChI=1S/C13H12N2S2/c1-8-3-4-11-10(5-8)12-9(7-17-11)6-14-13(15-12)16-2/h3-6H,7H2,1-2H3
InChIKeyPGCFIOPNQHNLHT-UHFFFAOYSA-N
MW260.39 g/mol
LogP3.78
Rot. Bonds1

About 9-methyl-2-methylsulfanyl-5H-thiochromeno[4,3-d]pyrimidine

9-methyl-2-methylsulfanyl-5H-thiochromeno[4,3-d]pyrimidine (PubChem CID 1488852) has the molecular formula C13H12N2S2 and a molecular weight of 260.39 g/mol. Its IUPAC name is 9-methyl-2-methylsulfanyl-5H-thiochromeno[4,3-d]pyrimidine.

Molecular Properties

Compound Name9-methyl-2-methylsulfanyl-5H-thiochromeno[4,3-d]pyrimidine
PubChem CID1488852
Molecular FormulaC13H12N2S2
Molecular Weight260.39 g/mol
Exact Mass260.04
IUPAC Name9-methyl-2-methylsulfanyl-5H-thiochromeno[4,3-d]pyrimidine
SMILESCSc1ncc2c(n1)-c1cc(C)ccc1SC2
InChIInChI=1S/C13H12N2S2/c1-8-3-4-11-10(5-8)12-9(7-17-11)6-14-13(15-12)16-2/h3-6H,7H2,1-2H3
InChIKeyPGCFIOPNQHNLHT-UHFFFAOYSA-N
XLogP3.78
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.39
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-methylsulfanyl-5H-thiochromeno[4,3-d]pyrimidine?
The IUPAC name of 9-methyl-2-methylsulfanyl-5H-thiochromeno[4,3-d]pyrimidine (CID 1488852) is 9-methyl-2-methylsulfanyl-5H-thiochromeno[4,3-d]pyrimidine.
What is the SMILES notation for 9-methyl-2-methylsulfanyl-5H-thiochromeno[4,3-d]pyrimidine?
The canonical SMILES for 9-methyl-2-methylsulfanyl-5H-thiochromeno[4,3-d]pyrimidine is CSc1ncc2c(n1)-c1cc(C)ccc1SC2.
What is the InChIKey of 9-methyl-2-methylsulfanyl-5H-thiochromeno[4,3-d]pyrimidine?
The InChIKey is PGCFIOPNQHNLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S2/c1-8-3-4-11-10(5-8)12-9(7-17-11)6-14-13(15-12)16-2/h3-6H,7H2,1-2H3.
What are the key properties of 9-methyl-2-methylsulfanyl-5H-thiochromeno[4,3-d]pyrimidine?
9-methyl-2-methylsulfanyl-5H-thiochromeno[4,3-d]pyrimidine has a molecular weight of 260.39 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-methylsulfanyl-5H-thiochromeno[4,3-d]pyrimidine is sourced from PubChem (CID 1488852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).