2-(oxolan-2-ylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

C14H20N2OS — CID 106478664

IUPAC2-(oxolan-2-ylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESS=c1nc(CC2CCCO2)[nH]c2c1CCCCC2
InChIInChI=1S/C14H20N2OS/c18-14-11-6-2-1-3-7-12(11)15-13(16-14)9-10-5-4-8-17-10/h10H,1-9H2,(H,15,16,18)
InChIKeyWWBYGMHSQMVFLC-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.13
Rot. Bonds2

About 2-(oxolan-2-ylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

2-(oxolan-2-ylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (PubChem CID 106478664) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(oxolan-2-ylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
PubChem CID106478664
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name2-(oxolan-2-ylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESS=c1nc(CC2CCCO2)[nH]c2c1CCCCC2
InChIInChI=1S/C14H20N2OS/c18-14-11-6-2-1-3-7-12(11)15-13(16-14)9-10-5-4-8-17-10/h10H,1-9H2,(H,15,16,18)
InChIKeyWWBYGMHSQMVFLC-UHFFFAOYSA-N
XLogP3.13
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(oxolan-2-ylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione with MolForge

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Related Compounds

2-[2-(2,2,2-Trifluoroethoxy)ethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478644
2-[2-(2,2-Difluoroethoxy)ethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478645
2-(oxolan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475110
2-(oxolan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475367
6-tert-butyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106475872
6-ethyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106476128
5,6-dimethyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106476650
5-ethyl-6-methyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106476892
2-(oxan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477098
2-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477147
2-(2-methoxypropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477208
2-(oxolan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477263

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-ylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The IUPAC name of 2-(oxolan-2-ylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (CID 106478664) is 2-(oxolan-2-ylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(oxolan-2-ylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(oxolan-2-ylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is S=c1nc(CC2CCCO2)[nH]c2c1CCCCC2.
What is the InChIKey of 2-(oxolan-2-ylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The InChIKey is WWBYGMHSQMVFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c18-14-11-6-2-1-3-7-12(11)15-13(16-14)9-10-5-4-8-17-10/h10H,1-9H2,(H,15,16,18).
What are the key properties of 2-(oxolan-2-ylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
2-(oxolan-2-ylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione has a molecular weight of 264.39 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is sourced from PubChem (CID 106478664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).