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

C13H18N2S2 — CID 106481583

IUPAC2-cycloheptyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESS=c1nc(C2CCCCCC2)[nH]c2c1CSC2
InChIInChI=1S/C13H18N2S2/c16-13-10-7-17-8-11(10)14-12(15-13)9-5-3-1-2-4-6-9/h9H,1-8H2,(H,14,15,16)
InChIKeyMSDQAQGCHRXGDJ-UHFFFAOYSA-N
MW266.43 g/mol
LogP4.32
Rot. Bonds1

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

2-cycloheptyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481583) has the molecular formula C13H18N2S2 and a molecular weight of 266.43 g/mol. Its IUPAC name is 2-cycloheptyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-cycloheptyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481583
Molecular FormulaC13H18N2S2
Molecular Weight266.43 g/mol
Exact Mass266.09
IUPAC Name2-cycloheptyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESS=c1nc(C2CCCCCC2)[nH]c2c1CSC2
InChIInChI=1S/C13H18N2S2/c16-13-10-7-17-8-11(10)14-12(15-13)9-5-3-1-2-4-6-9/h9H,1-8H2,(H,14,15,16)
InChIKeyMSDQAQGCHRXGDJ-UHFFFAOYSA-N
XLogP4.32
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 54.32
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-(3,3-difluorocyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 114217023
2-cycloheptyl-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476633
2-cyclopentyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481531
2-(4-methylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481537
2-(4-ethylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481541
2-(4,4-dimethylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481542
2-(3-methylbutyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481562
2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481591
2-(4-propan-2-ylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481621
2-cyclohexyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481641
2-(3-methylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481649
2-(3-methylcyclopentyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481655

Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-cycloheptyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481583) is 2-cycloheptyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-cycloheptyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-cycloheptyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is S=c1nc(C2CCCCCC2)[nH]c2c1CSC2.
What is the InChIKey of 2-cycloheptyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is MSDQAQGCHRXGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S2/c16-13-10-7-17-8-11(10)14-12(15-13)9-5-3-1-2-4-6-9/h9H,1-8H2,(H,14,15,16).
What are the key properties of 2-cycloheptyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-cycloheptyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 266.43 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).