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

C9H13N3OS — CID 83871526

IUPAC4-(methylaminomethyl)-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-thione
SMILESCNCc1nc(=S)[nH]c2c1CCOC2
InChIInChI=1S/C9H13N3OS/c1-10-4-7-6-2-3-13-5-8(6)12-9(14)11-7/h10H,2-5H2,1H3,(H,11,12,14)
InChIKeyVOLLFBOJBJKLAX-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.93
Rot. Bonds2

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

4-(methylaminomethyl)-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-thione (PubChem CID 83871526) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 4-(methylaminomethyl)-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-(methylaminomethyl)-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-thione
PubChem CID83871526
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name4-(methylaminomethyl)-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-thione
SMILESCNCc1nc(=S)[nH]c2c1CCOC2
InChIInChI=1S/C9H13N3OS/c1-10-4-7-6-2-3-13-5-8(6)12-9(14)11-7/h10H,2-5H2,1H3,(H,11,12,14)
InChIKeyVOLLFBOJBJKLAX-UHFFFAOYSA-N
XLogP0.93
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.93
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-(methylaminomethyl)-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-thione?
The IUPAC name of 4-(methylaminomethyl)-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-thione (CID 83871526) is 4-(methylaminomethyl)-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-thione.
What is the SMILES notation for 4-(methylaminomethyl)-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-thione?
The canonical SMILES for 4-(methylaminomethyl)-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-thione is CNCc1nc(=S)[nH]c2c1CCOC2.
What is the InChIKey of 4-(methylaminomethyl)-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-thione?
The InChIKey is VOLLFBOJBJKLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-10-4-7-6-2-3-13-5-8(6)12-9(14)11-7/h10H,2-5H2,1H3,(H,11,12,14).
What are the key properties of 4-(methylaminomethyl)-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-thione?
4-(methylaminomethyl)-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-thione has a molecular weight of 211.29 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylaminomethyl)-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-thione is sourced from PubChem (CID 83871526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).