2-(thiolan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

C11H14N2S2 — CID 106477540

IUPAC2-(thiolan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESS=c1nc(C2CCCS2)[nH]c2c1CCC2
InChIInChI=1S/C11H14N2S2/c14-11-7-3-1-4-8(7)12-10(13-11)9-5-2-6-15-9/h9H,1-6H2,(H,12,13,14)
InChIKeyGPKOKGFBHQHASH-UHFFFAOYSA-N
MW238.38 g/mol
LogP3.20
Rot. Bonds1

About 2-(thiolan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

2-(thiolan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (PubChem CID 106477540) has the molecular formula C11H14N2S2 and a molecular weight of 238.38 g/mol. Its IUPAC name is 2-(thiolan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(thiolan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
PubChem CID106477540
Molecular FormulaC11H14N2S2
Molecular Weight238.38 g/mol
Exact Mass238.06
IUPAC Name2-(thiolan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESS=c1nc(C2CCCS2)[nH]c2c1CCC2
InChIInChI=1S/C11H14N2S2/c14-11-7-3-1-4-8(7)12-10(13-11)9-5-2-6-15-9/h9H,1-6H2,(H,12,13,14)
InChIKeyGPKOKGFBHQHASH-UHFFFAOYSA-N
XLogP3.20
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 53.20
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

5,6-dimethyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione
CID 106476780
5-ethyl-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106476917
5-ethyl-6-methyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione
CID 106477032
2-(cyclopentylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477091
2-(thiolan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477280
2-(propylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477311
2-(1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477316
2-(Cyclopentylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477338
2-(Thian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477420
2-(Propan-2-ylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477447
2-(Tert-butylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477448
2-(Cyclohexylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477450

Frequently Asked Questions

What is the IUPAC name of 2-(thiolan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The IUPAC name of 2-(thiolan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (CID 106477540) is 2-(thiolan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(thiolan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(thiolan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is S=c1nc(C2CCCS2)[nH]c2c1CCC2.
What is the InChIKey of 2-(thiolan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The InChIKey is GPKOKGFBHQHASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S2/c14-11-7-3-1-4-8(7)12-10(13-11)9-5-2-6-15-9/h9H,1-6H2,(H,12,13,14).
What are the key properties of 2-(thiolan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
2-(thiolan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione has a molecular weight of 238.38 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiolan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is sourced from PubChem (CID 106477540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).