2-cyclopentyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

C14H20N2S — CID 106478590

IUPAC2-cyclopentyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESS=c1nc(C2CCCC2)[nH]c2c1CCCCC2
InChIInChI=1S/C14H20N2S/c17-14-11-8-2-1-3-9-12(11)15-13(16-14)10-6-4-5-7-10/h10H,1-9H2,(H,15,16,17)
InChIKeyVWISNRTWHUSUQM-UHFFFAOYSA-N
MW248.39 g/mol
LogP4.07
Rot. Bonds1

About 2-cyclopentyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

2-cyclopentyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (PubChem CID 106478590) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 2-cyclopentyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-cyclopentyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
PubChem CID106478590
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name2-cyclopentyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESS=c1nc(C2CCCC2)[nH]c2c1CCCCC2
InChIInChI=1S/C14H20N2S/c17-14-11-8-2-1-3-9-12(11)15-13(16-14)10-6-4-5-7-10/h10H,1-9H2,(H,15,16,17)
InChIKeyVWISNRTWHUSUQM-UHFFFAOYSA-N
XLogP4.07
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(3,3-difluorocyclopentyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 114217014
2-(3,3-difluorocyclopentyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 114217015
2-cyclopentyl-6-propyl-1H-pyrimidine-4-thione
CID 106475044
2-cycloheptyl-6-propyl-1H-pyrimidine-4-thione
CID 106475093
2-(3-methylcyclopentyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475159
2-cyclopentyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475301
6-tert-butyl-2-cyclopentyl-1H-pyrimidine-4-thione
CID 106475802
2-cyclopentyl-6-ethyl-1H-pyrimidine-4-thione
CID 106476053
2-cyclopentyl-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476576
2-cycloheptyl-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476633
2-(3-ethylcyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476765
2-cyclopentyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476822

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The IUPAC name of 2-cyclopentyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (CID 106478590) is 2-cyclopentyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-cyclopentyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The canonical SMILES for 2-cyclopentyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is S=c1nc(C2CCCC2)[nH]c2c1CCCCC2.
What is the InChIKey of 2-cyclopentyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The InChIKey is VWISNRTWHUSUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c17-14-11-8-2-1-3-9-12(11)15-13(16-14)10-6-4-5-7-10/h10H,1-9H2,(H,15,16,17).
What are the key properties of 2-cyclopentyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
2-cyclopentyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione has a molecular weight of 248.39 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is sourced from PubChem (CID 106478590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).