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

C8H11N3OS — CID 83871531

IUPAC4-(aminomethyl)-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-thione
SMILESNCc1nc(=S)[nH]c2c1CCOC2
InChIInChI=1S/C8H11N3OS/c9-3-6-5-1-2-12-4-7(5)11-8(13)10-6/h1-4,9H2,(H,10,11,13)
InChIKeyXDCMLAOWVAUDFR-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.67
Rot. Bonds1

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

4-(aminomethyl)-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-thione (PubChem CID 83871531) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is 4-(aminomethyl)-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-(aminomethyl)-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-thione
PubChem CID83871531
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC Name4-(aminomethyl)-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-thione
SMILESNCc1nc(=S)[nH]c2c1CCOC2
InChIInChI=1S/C8H11N3OS/c9-3-6-5-1-2-12-4-7(5)11-8(13)10-6/h1-4,9H2,(H,10,11,13)
InChIKeyXDCMLAOWVAUDFR-UHFFFAOYSA-N
XLogP0.67
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.67
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-(aminomethyl)-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-thione?
The IUPAC name of 4-(aminomethyl)-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-thione (CID 83871531) is 4-(aminomethyl)-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-thione.
What is the SMILES notation for 4-(aminomethyl)-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-thione?
The canonical SMILES for 4-(aminomethyl)-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-thione is NCc1nc(=S)[nH]c2c1CCOC2.
What is the InChIKey of 4-(aminomethyl)-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-thione?
The InChIKey is XDCMLAOWVAUDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS/c9-3-6-5-1-2-12-4-7(5)11-8(13)10-6/h1-4,9H2,(H,10,11,13).
What are the key properties of 4-(aminomethyl)-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-thione?
4-(aminomethyl)-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-thione has a molecular weight of 197.26 g/mol, XLogP of 0.67, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-thione is sourced from PubChem (CID 83871531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).