4-methylsulfanyl-1,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione

C8H10N2S3 — CID 83871873

IUPAC4-methylsulfanyl-1,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione
SMILESCSc1nc(=S)[nH]c2c1CSCC2
InChIInChI=1S/C8H10N2S3/c1-12-7-5-4-13-3-2-6(5)9-8(11)10-7/h2-4H2,1H3,(H,9,10,11)
InChIKeyQBVOJIJZAAKOHO-UHFFFAOYSA-N
MW230.38 g/mol
LogP2.65
Rot. Bonds1

About 4-methylsulfanyl-1,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione

4-methylsulfanyl-1,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione (PubChem CID 83871873) has the molecular formula C8H10N2S3 and a molecular weight of 230.38 g/mol. Its IUPAC name is 4-methylsulfanyl-1,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-methylsulfanyl-1,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione
PubChem CID83871873
Molecular FormulaC8H10N2S3
Molecular Weight230.38 g/mol
Exact Mass230.00
IUPAC Name4-methylsulfanyl-1,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione
SMILESCSc1nc(=S)[nH]c2c1CSCC2
InChIInChI=1S/C8H10N2S3/c1-12-7-5-4-13-3-2-6(5)9-8(11)10-7/h2-4H2,1H3,(H,9,10,11)
InChIKeyQBVOJIJZAAKOHO-UHFFFAOYSA-N
XLogP2.65
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-methylsulfanyl-1,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione?
The IUPAC name of 4-methylsulfanyl-1,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione (CID 83871873) is 4-methylsulfanyl-1,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-methylsulfanyl-1,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-methylsulfanyl-1,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione is CSc1nc(=S)[nH]c2c1CSCC2.
What is the InChIKey of 4-methylsulfanyl-1,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione?
The InChIKey is QBVOJIJZAAKOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S3/c1-12-7-5-4-13-3-2-6(5)9-8(11)10-7/h2-4H2,1H3,(H,9,10,11).
What are the key properties of 4-methylsulfanyl-1,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione?
4-methylsulfanyl-1,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione has a molecular weight of 230.38 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-1,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 83871873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).