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

C15H22N2OS — CID 106478613

IUPAC2-(oxan-2-ylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESS=c1nc(CC2CCCCO2)[nH]c2c1CCCCC2
InChIInChI=1S/C15H22N2OS/c19-15-12-7-2-1-3-8-13(12)16-14(17-15)10-11-6-4-5-9-18-11/h11H,1-10H2,(H,16,17,19)
InChIKeyMTMCYLZCYKSYHK-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.52
Rot. Bonds2

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

2-(oxan-2-ylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (PubChem CID 106478613) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-(oxan-2-ylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(oxan-2-ylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
PubChem CID106478613
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name2-(oxan-2-ylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESS=c1nc(CC2CCCCO2)[nH]c2c1CCCCC2
InChIInChI=1S/C15H22N2OS/c19-15-12-7-2-1-3-8-13(12)16-14(17-15)10-11-6-4-5-9-18-11/h11H,1-10H2,(H,16,17,19)
InChIKeyMTMCYLZCYKSYHK-UHFFFAOYSA-N
XLogP3.52
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.52
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-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475064
2-(oxan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475319
6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106475823
6-ethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106476074
5,6-dimethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106476597
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-(Oxan-2-ylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477343
2-(Oxolan-2-ylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477395
6-ethyl-5-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106478102

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-ylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The IUPAC name of 2-(oxan-2-ylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (CID 106478613) is 2-(oxan-2-ylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(oxan-2-ylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(oxan-2-ylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is S=c1nc(CC2CCCCO2)[nH]c2c1CCCCC2.
What is the InChIKey of 2-(oxan-2-ylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The InChIKey is MTMCYLZCYKSYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c19-15-12-7-2-1-3-8-13(12)16-14(17-15)10-11-6-4-5-9-18-11/h11H,1-10H2,(H,16,17,19).
What are the key properties of 2-(oxan-2-ylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
2-(oxan-2-ylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione has a molecular weight of 278.42 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-ylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is sourced from PubChem (CID 106478613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).