4-(methylamino)-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-2-thione

C9H13N3OS — CID 83871670

IUPAC4-(methylamino)-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-2-thione
SMILESCNc1nc(=S)[nH]c2c1CCOCC2
InChIInChI=1S/C9H13N3OS/c1-10-8-6-2-4-13-5-3-7(6)11-9(14)12-8/h2-5H2,1H3,(H2,10,11,12,14)
InChIKeyYIQDGDOBSGJQRE-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.30
Rot. Bonds1

About 4-(methylamino)-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-2-thione

4-(methylamino)-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-2-thione (PubChem CID 83871670) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 4-(methylamino)-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-(methylamino)-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-2-thione
PubChem CID83871670
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name4-(methylamino)-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-2-thione
SMILESCNc1nc(=S)[nH]c2c1CCOCC2
InChIInChI=1S/C9H13N3OS/c1-10-8-6-2-4-13-5-3-7(6)11-9(14)12-8/h2-5H2,1H3,(H2,10,11,12,14)
InChIKeyYIQDGDOBSGJQRE-UHFFFAOYSA-N
XLogP1.30
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.30
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)-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-2-thione?
The IUPAC name of 4-(methylamino)-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-2-thione (CID 83871670) is 4-(methylamino)-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-2-thione.
What is the SMILES notation for 4-(methylamino)-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-2-thione?
The canonical SMILES for 4-(methylamino)-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-2-thione is CNc1nc(=S)[nH]c2c1CCOCC2.
What is the InChIKey of 4-(methylamino)-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-2-thione?
The InChIKey is YIQDGDOBSGJQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-10-8-6-2-4-13-5-3-7(6)11-9(14)12-8/h2-5H2,1H3,(H2,10,11,12,14).
What are the key properties of 4-(methylamino)-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-2-thione?
4-(methylamino)-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-2-thione has a molecular weight of 211.29 g/mol, XLogP of 1.30, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-2-thione is sourced from PubChem (CID 83871670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).