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

C12H16N2S2 — CID 106481641

IUPAC2-cyclohexyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESS=c1nc(C2CCCCC2)[nH]c2c1CSC2
InChIInChI=1S/C12H16N2S2/c15-12-9-6-16-7-10(9)13-11(14-12)8-4-2-1-3-5-8/h8H,1-7H2,(H,13,14,15)
InChIKeyPKILXNDGDODZJH-UHFFFAOYSA-N
MW252.41 g/mol
LogP3.93
Rot. Bonds1

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

2-cyclohexyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481641) has the molecular formula C12H16N2S2 and a molecular weight of 252.41 g/mol. Its IUPAC name is 2-cyclohexyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-cyclohexyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481641
Molecular FormulaC12H16N2S2
Molecular Weight252.41 g/mol
Exact Mass252.08
IUPAC Name2-cyclohexyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESS=c1nc(C2CCCCC2)[nH]c2c1CSC2
InChIInChI=1S/C12H16N2S2/c15-12-9-6-16-7-10(9)13-11(14-12)8-4-2-1-3-5-8/h8H,1-7H2,(H,13,14,15)
InChIKeyPKILXNDGDODZJH-UHFFFAOYSA-N
XLogP3.93
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 53.93
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-(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-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-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-(cyclopropylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481574
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

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-cyclohexyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481641) is 2-cyclohexyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-cyclohexyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-cyclohexyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is S=c1nc(C2CCCCC2)[nH]c2c1CSC2.
What is the InChIKey of 2-cyclohexyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is PKILXNDGDODZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S2/c15-12-9-6-16-7-10(9)13-11(14-12)8-4-2-1-3-5-8/h8H,1-7H2,(H,13,14,15).
What are the key properties of 2-cyclohexyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-cyclohexyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 252.41 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).