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

C12H16N2S3 — CID 106481544

IUPAC2-(cyclopentylsulfanylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESS=c1nc(CSC2CCCC2)[nH]c2c1CSC2
InChIInChI=1S/C12H16N2S3/c15-12-9-5-16-6-10(9)13-11(14-12)7-17-8-3-1-2-4-8/h8H,1-7H2,(H,13,14,15)
InChIKeyCTFDVFLKMVWDGY-UHFFFAOYSA-N
MW284.48 g/mol
LogP4.06
Rot. Bonds3

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

2-(cyclopentylsulfanylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481544) has the molecular formula C12H16N2S3 and a molecular weight of 284.48 g/mol. Its IUPAC name is 2-(cyclopentylsulfanylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(cyclopentylsulfanylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481544
Molecular FormulaC12H16N2S3
Molecular Weight284.48 g/mol
Exact Mass284.05
IUPAC Name2-(cyclopentylsulfanylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESS=c1nc(CSC2CCCC2)[nH]c2c1CSC2
InChIInChI=1S/C12H16N2S3/c15-12-9-5-16-6-10(9)13-11(14-12)7-17-8-3-1-2-4-8/h8H,1-7H2,(H,13,14,15)
InChIKeyCTFDVFLKMVWDGY-UHFFFAOYSA-N
XLogP4.06
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.48
LogP ≤ 54.06
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-(cyclopentylsulfanylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-(cyclopentylsulfanylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481544) is 2-(cyclopentylsulfanylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(cyclopentylsulfanylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-(cyclopentylsulfanylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is S=c1nc(CSC2CCCC2)[nH]c2c1CSC2.
What is the InChIKey of 2-(cyclopentylsulfanylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is CTFDVFLKMVWDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S3/c15-12-9-5-16-6-10(9)13-11(14-12)7-17-8-3-1-2-4-8/h8H,1-7H2,(H,13,14,15).
What are the key properties of 2-(cyclopentylsulfanylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-(cyclopentylsulfanylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 284.48 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylsulfanylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).