2-(azepan-1-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione

C12H17N3S2 — CID 106481558

IUPAC2-(azepan-1-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESS=c1nc(N2CCCCCC2)[nH]c2c1CSC2
InChIInChI=1S/C12H17N3S2/c16-11-9-7-17-8-10(9)13-12(14-11)15-5-3-1-2-4-6-15/h1-8H2,(H,13,14,16)
InChIKeyYOIRWSFGGRUBJY-UHFFFAOYSA-N
MW267.42 g/mol
LogP3.27
Rot. Bonds1

About 2-(azepan-1-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione

2-(azepan-1-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481558) has the molecular formula C12H17N3S2 and a molecular weight of 267.42 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(azepan-1-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481558
Molecular FormulaC12H17N3S2
Molecular Weight267.42 g/mol
Exact Mass267.09
IUPAC Name2-(azepan-1-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESS=c1nc(N2CCCCCC2)[nH]c2c1CSC2
InChIInChI=1S/C12H17N3S2/c16-11-9-7-17-8-10(9)13-12(14-11)15-5-3-1-2-4-6-15/h1-8H2,(H,13,14,16)
InChIKeyYOIRWSFGGRUBJY-UHFFFAOYSA-N
XLogP3.27
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-pyrrolidin-1-yl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481534
2-piperidin-1-yl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481560

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-(azepan-1-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481558) is 2-(azepan-1-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(azepan-1-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-(azepan-1-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is S=c1nc(N2CCCCCC2)[nH]c2c1CSC2.
What is the InChIKey of 2-(azepan-1-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is YOIRWSFGGRUBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S2/c16-11-9-7-17-8-10(9)13-12(14-11)15-5-3-1-2-4-6-15/h1-8H2,(H,13,14,16).
What are the key properties of 2-(azepan-1-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-(azepan-1-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 267.42 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).