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

C11H14N2S3 — CID 106481626

IUPAC2-(thian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESS=c1nc(C2CCCCS2)[nH]c2c1CSC2
InChIInChI=1S/C11H14N2S3/c14-11-7-5-15-6-8(7)12-10(13-11)9-3-1-2-4-16-9/h9H,1-6H2,(H,12,13,14)
InChIKeyRYAQMGGMVYLDSF-UHFFFAOYSA-N
MW270.45 g/mol
LogP3.84
Rot. Bonds1

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

2-(thian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481626) has the molecular formula C11H14N2S3 and a molecular weight of 270.45 g/mol. Its IUPAC name is 2-(thian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(thian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481626
Molecular FormulaC11H14N2S3
Molecular Weight270.45 g/mol
Exact Mass270.03
IUPAC Name2-(thian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESS=c1nc(C2CCCCS2)[nH]c2c1CSC2
InChIInChI=1S/C11H14N2S3/c14-11-7-5-15-6-8(7)12-10(13-11)9-3-1-2-4-16-9/h9H,1-6H2,(H,12,13,14)
InChIKeyRYAQMGGMVYLDSF-UHFFFAOYSA-N
XLogP3.84
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.45
LogP ≤ 53.84
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-(3,3,3-trifluoropropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481587
6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106475648
5,6-dimethyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106476592
2-(3-ethyl-1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476593
5,6-dimethyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106476670
5,6-dimethyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione
CID 106476780
2-(1,4-dithian-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476812
5-ethyl-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106476917
2-(Thian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477420
2-(Cyclohexylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477450
2-(5,6-Dimethyl-1,4-dithian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477468
2-(Thiolan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477540

Frequently Asked Questions

What is the IUPAC name of 2-(thian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-(thian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481626) is 2-(thian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(thian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-(thian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is S=c1nc(C2CCCCS2)[nH]c2c1CSC2.
What is the InChIKey of 2-(thian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is RYAQMGGMVYLDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S3/c14-11-7-5-15-6-8(7)12-10(13-11)9-3-1-2-4-16-9/h9H,1-6H2,(H,12,13,14).
What are the key properties of 2-(thian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-(thian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 270.45 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).