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

C13H18N2S2 — CID 106481537

IUPAC2-(4-methylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCC1CCC(c2nc(=S)c3c([nH]2)CSC3)CC1
InChIInChI=1S/C13H18N2S2/c1-8-2-4-9(5-3-8)12-14-11-7-17-6-10(11)13(16)15-12/h8-9H,2-7H2,1H3,(H,14,15,16)
InChIKeyAJXZXHFWHYAZRS-UHFFFAOYSA-N
MW266.43 g/mol
LogP4.18
Rot. Bonds1

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

2-(4-methylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481537) has the molecular formula C13H18N2S2 and a molecular weight of 266.43 g/mol. Its IUPAC name is 2-(4-methylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-methylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481537
Molecular FormulaC13H18N2S2
Molecular Weight266.43 g/mol
Exact Mass266.09
IUPAC Name2-(4-methylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCC1CCC(c2nc(=S)c3c([nH]2)CSC3)CC1
InChIInChI=1S/C13H18N2S2/c1-8-2-4-9(5-3-8)12-14-11-7-17-6-10(11)13(16)15-12/h8-9H,2-7H2,1H3,(H,14,15,16)
InChIKeyAJXZXHFWHYAZRS-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
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
5,6-dimethyl-2-(4-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106476581
5,6-dimethyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106476670
2-cyclohexyl-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476685
2-cyclopentyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481531
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-ethyl-1,4-dithian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481547
2-(3-methylbutyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481562
2-cycloheptyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481583
2-(4-propan-2-ylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481621
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-(4-methylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-(4-methylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481537) is 2-(4-methylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(4-methylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-(4-methylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is CC1CCC(c2nc(=S)c3c([nH]2)CSC3)CC1.
What is the InChIKey of 2-(4-methylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is AJXZXHFWHYAZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S2/c1-8-2-4-9(5-3-8)12-14-11-7-17-6-10(11)13(16)15-12/h8-9H,2-7H2,1H3,(H,14,15,16).
What are the key properties of 2-(4-methylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-(4-methylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 266.43 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).