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

C16H24N2S — CID 106478648

IUPAC2-cycloheptyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESS=c1nc(C2CCCCCC2)[nH]c2c1CCCCC2
InChIInChI=1S/C16H24N2S/c19-16-13-10-6-3-7-11-14(13)17-15(18-16)12-8-4-1-2-5-9-12/h12H,1-11H2,(H,17,18,19)
InChIKeyKTDZEIIEDBSDFL-UHFFFAOYSA-N
MW276.45 g/mol
LogP4.85
Rot. Bonds1

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

2-cycloheptyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (PubChem CID 106478648) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 2-cycloheptyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-cycloheptyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
PubChem CID106478648
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name2-cycloheptyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESS=c1nc(C2CCCCCC2)[nH]c2c1CCCCC2
InChIInChI=1S/C16H24N2S/c19-16-13-10-6-3-7-11-14(13)17-15(18-16)12-8-4-1-2-5-9-12/h12H,1-11H2,(H,17,18,19)
InChIKeyKTDZEIIEDBSDFL-UHFFFAOYSA-N
XLogP4.85
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 54.85
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-cyclopropyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477402
2-(4-methylcyclohexyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478596
2-(3-methylcyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477446
2-(2-bicyclo[2.2.1]heptanyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478610
2-(oxolan-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477562
2-(2-methylcyclopropyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477566
2-cyclohexyl-1H-quinazoline-4-thione
CID 1428869
2-(4-methylmorpholin-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478746
2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477168
2-(4-methylcyclohexyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482378
2-(4,4-dimethylcyclohexyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482383
2-(3-ethylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482863

Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The IUPAC name of 2-cycloheptyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (CID 106478648) is 2-cycloheptyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-cycloheptyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The canonical SMILES for 2-cycloheptyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is S=c1nc(C2CCCCCC2)[nH]c2c1CCCCC2.
What is the InChIKey of 2-cycloheptyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The InChIKey is KTDZEIIEDBSDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c19-16-13-10-6-3-7-11-14(13)17-15(18-16)12-8-4-1-2-5-9-12/h12H,1-11H2,(H,17,18,19).
What are the key properties of 2-cycloheptyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
2-cycloheptyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione has a molecular weight of 276.45 g/mol, XLogP of 4.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is sourced from PubChem (CID 106478648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).