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

C11H10N2S3 — CID 106481614

IUPAC2-(thiophen-2-ylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESS=c1nc(Cc2cccs2)[nH]c2c1CSC2
InChIInChI=1S/C11H10N2S3/c14-11-8-5-15-6-9(8)12-10(13-11)4-7-2-1-3-16-7/h1-3H,4-6H2,(H,12,13,14)
InChIKeyDSLGNALMMUKHBS-UHFFFAOYSA-N
MW266.42 g/mol
LogP3.54
Rot. Bonds2

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

2-(thiophen-2-ylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481614) has the molecular formula C11H10N2S3 and a molecular weight of 266.42 g/mol. Its IUPAC name is 2-(thiophen-2-ylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(thiophen-2-ylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481614
Molecular FormulaC11H10N2S3
Molecular Weight266.42 g/mol
Exact Mass266.00
IUPAC Name2-(thiophen-2-ylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESS=c1nc(Cc2cccs2)[nH]c2c1CSC2
InChIInChI=1S/C11H10N2S3/c14-11-8-5-15-6-9(8)12-10(13-11)4-7-2-1-3-16-7/h1-3H,4-6H2,(H,12,13,14)
InChIKeyDSLGNALMMUKHBS-UHFFFAOYSA-N
XLogP3.54
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
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 2-(thiophen-2-ylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-(thiophen-2-ylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481614) is 2-(thiophen-2-ylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(thiophen-2-ylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-(thiophen-2-ylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is S=c1nc(Cc2cccs2)[nH]c2c1CSC2.
What is the InChIKey of 2-(thiophen-2-ylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is DSLGNALMMUKHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2S3/c14-11-8-5-15-6-9(8)12-10(13-11)4-7-2-1-3-16-7/h1-3H,4-6H2,(H,12,13,14).
What are the key properties of 2-(thiophen-2-ylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-(thiophen-2-ylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 266.42 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophen-2-ylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).