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

C9H9F3N2S2 — CID 106481587

IUPAC2-(3,3,3-trifluoropropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESFC(F)(F)CCc1nc(=S)c2c([nH]1)CSC2
InChIInChI=1S/C9H9F3N2S2/c10-9(11,12)2-1-7-13-6-4-16-3-5(6)8(15)14-7/h1-4H2,(H,13,14,15)
InChIKeyXMSKMRAGFWWDQX-UHFFFAOYSA-N
MW266.31 g/mol
LogP3.38
Rot. Bonds2

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

2-(3,3,3-trifluoropropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481587) has the molecular formula C9H9F3N2S2 and a molecular weight of 266.31 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481587
Molecular FormulaC9H9F3N2S2
Molecular Weight266.31 g/mol
Exact Mass266.02
IUPAC Name2-(3,3,3-trifluoropropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESFC(F)(F)CCc1nc(=S)c2c([nH]1)CSC2
InChIInChI=1S/C9H9F3N2S2/c10-9(11,12)2-1-7-13-6-4-16-3-5(6)8(15)14-7/h1-4H2,(H,13,14,15)
InChIKeyXMSKMRAGFWWDQX-UHFFFAOYSA-N
XLogP3.38
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2,2-trifluoroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481561
2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481580
2-[2-(2,2-difluoroethoxy)ethyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481581
2-(3,3-difluorocyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 114217023
5,6-dimethyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione
CID 106476780
2-methyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481535
2-tert-butyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481536
2-(3-methyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481546
2-propyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481557
2-propan-2-yl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481582
2-cyclopropyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481610
2-(thian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481626

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-(3,3,3-trifluoropropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481587) is 2-(3,3,3-trifluoropropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(3,3,3-trifluoropropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-(3,3,3-trifluoropropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is FC(F)(F)CCc1nc(=S)c2c([nH]1)CSC2.
What is the InChIKey of 2-(3,3,3-trifluoropropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is XMSKMRAGFWWDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2S2/c10-9(11,12)2-1-7-13-6-4-16-3-5(6)8(15)14-7/h1-4H2,(H,13,14,15).
What are the key properties of 2-(3,3,3-trifluoropropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-(3,3,3-trifluoropropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 266.31 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).