4-(methylamino)-1,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidine-2-thione

C8H11N3S2 — CID 83871508

IUPAC4-(methylamino)-1,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidine-2-thione
SMILESCNc1nc(=S)[nH]c2c1CCSC2
InChIInChI=1S/C8H11N3S2/c1-9-7-5-2-3-13-4-6(5)10-8(12)11-7/h2-4H2,1H3,(H2,9,10,11,12)
InChIKeyCNAPVNNNDBGXNO-UHFFFAOYSA-N
MW213.33 g/mol
LogP1.97
Rot. Bonds1

About 4-(methylamino)-1,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidine-2-thione

4-(methylamino)-1,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidine-2-thione (PubChem CID 83871508) has the molecular formula C8H11N3S2 and a molecular weight of 213.33 g/mol. Its IUPAC name is 4-(methylamino)-1,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-(methylamino)-1,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidine-2-thione
PubChem CID83871508
Molecular FormulaC8H11N3S2
Molecular Weight213.33 g/mol
Exact Mass213.04
IUPAC Name4-(methylamino)-1,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidine-2-thione
SMILESCNc1nc(=S)[nH]c2c1CCSC2
InChIInChI=1S/C8H11N3S2/c1-9-7-5-2-3-13-4-6(5)10-8(12)11-7/h2-4H2,1H3,(H2,9,10,11,12)
InChIKeyCNAPVNNNDBGXNO-UHFFFAOYSA-N
XLogP1.97
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.33
LogP ≤ 51.97
H-Bond Donors ≤ 52
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-(methylamino)-1,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidine-2-thione?
The IUPAC name of 4-(methylamino)-1,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidine-2-thione (CID 83871508) is 4-(methylamino)-1,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidine-2-thione.
What is the SMILES notation for 4-(methylamino)-1,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidine-2-thione?
The canonical SMILES for 4-(methylamino)-1,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidine-2-thione is CNc1nc(=S)[nH]c2c1CCSC2.
What is the InChIKey of 4-(methylamino)-1,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidine-2-thione?
The InChIKey is CNAPVNNNDBGXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S2/c1-9-7-5-2-3-13-4-6(5)10-8(12)11-7/h2-4H2,1H3,(H2,9,10,11,12).
What are the key properties of 4-(methylamino)-1,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidine-2-thione?
4-(methylamino)-1,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidine-2-thione has a molecular weight of 213.33 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-1,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidine-2-thione is sourced from PubChem (CID 83871508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).