4-amino-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidine-2-thione

C8H11N3S2 — CID 83871674

IUPAC4-amino-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidine-2-thione
SMILESNc1nc(=S)[nH]c2c1CCSCC2
InChIInChI=1S/C8H11N3S2/c9-7-5-1-3-13-4-2-6(5)10-8(12)11-7/h1-4H2,(H3,9,10,11,12)
InChIKeyZQIPFYRZASNXMH-UHFFFAOYSA-N
MW213.33 g/mol
LogP1.55
Rot. Bonds

About 4-amino-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidine-2-thione

4-amino-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidine-2-thione (PubChem CID 83871674) has the molecular formula C8H11N3S2 and a molecular weight of 213.33 g/mol. Its IUPAC name is 4-amino-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidine-2-thione
PubChem CID83871674
Molecular FormulaC8H11N3S2
Molecular Weight213.33 g/mol
Exact Mass213.04
IUPAC Name4-amino-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidine-2-thione
SMILESNc1nc(=S)[nH]c2c1CCSCC2
InChIInChI=1S/C8H11N3S2/c9-7-5-1-3-13-4-2-6(5)10-8(12)11-7/h1-4H2,(H3,9,10,11,12)
InChIKeyZQIPFYRZASNXMH-UHFFFAOYSA-N
XLogP1.55
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.33
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-amino-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidine-2-thione?
The IUPAC name of 4-amino-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidine-2-thione (CID 83871674) is 4-amino-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidine-2-thione.
What is the SMILES notation for 4-amino-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidine-2-thione?
The canonical SMILES for 4-amino-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidine-2-thione is Nc1nc(=S)[nH]c2c1CCSCC2.
What is the InChIKey of 4-amino-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidine-2-thione?
The InChIKey is ZQIPFYRZASNXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S2/c9-7-5-1-3-13-4-2-6(5)10-8(12)11-7/h1-4H2,(H3,9,10,11,12).
What are the key properties of 4-amino-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidine-2-thione?
4-amino-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidine-2-thione has a molecular weight of 213.33 g/mol, XLogP of 1.55, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5,6,8,9-tetrahydro-1H-thiepino[4,5-d]pyrimidine-2-thione is sourced from PubChem (CID 83871674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).