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

C12H16N2OS — CID 106477482

IUPAC2-(oxan-4-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESS=c1nc(C2CCOCC2)[nH]c2c1CCC2
InChIInChI=1S/C12H16N2OS/c16-12-9-2-1-3-10(9)13-11(14-12)8-4-6-15-7-5-8/h8H,1-7H2,(H,13,14,16)
InChIKeyHJMQTLGIGDXXIA-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.52
Rot. Bonds1

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

2-(oxan-4-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (PubChem CID 106477482) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-(oxan-4-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(oxan-4-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
PubChem CID106477482
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name2-(oxan-4-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESS=c1nc(C2CCOCC2)[nH]c2c1CCC2
InChIInChI=1S/C12H16N2OS/c16-12-9-2-1-3-10(9)13-11(14-12)8-4-6-15-7-5-8/h8H,1-7H2,(H,13,14,16)
InChIKeyHJMQTLGIGDXXIA-UHFFFAOYSA-N
XLogP2.52
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.52
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-(oxan-4-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475198
2-(oxan-4-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475451
6-tert-butyl-2-(oxan-4-yl)-1H-pyrimidine-4-thione
CID 106475959
6-ethyl-2-(oxan-4-yl)-1H-pyrimidine-4-thione
CID 106476203
5,6-dimethyl-2-(oxan-4-yl)-1H-pyrimidine-4-thione
CID 106476727
5-ethyl-6-methyl-2-(oxan-4-yl)-1H-pyrimidine-4-thione
CID 106476977
5-ethyl-6-methyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione
CID 106476978
5-ethyl-6-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione
CID 106477076
2-(3-methoxypropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477113
2-(oxan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477229
2-(oxolan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477263
2-(oxolan-3-ylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477324

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The IUPAC name of 2-(oxan-4-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (CID 106477482) is 2-(oxan-4-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(oxan-4-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(oxan-4-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is S=c1nc(C2CCOCC2)[nH]c2c1CCC2.
What is the InChIKey of 2-(oxan-4-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The InChIKey is HJMQTLGIGDXXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c16-12-9-2-1-3-10(9)13-11(14-12)8-4-6-15-7-5-8/h8H,1-7H2,(H,13,14,16).
What are the key properties of 2-(oxan-4-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
2-(oxan-4-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione has a molecular weight of 236.34 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is sourced from PubChem (CID 106477482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).