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

C15H22N2OS — CID 106478635

IUPAC2-(2-methyloxan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESCC1(c2nc(=S)c3c([nH]2)CCCCC3)CCCCO1
InChIInChI=1S/C15H22N2OS/c1-15(9-5-6-10-18-15)14-16-12-8-4-2-3-7-11(12)13(19)17-14/h2-10H2,1H3,(H,16,17,19)
InChIKeyRZZYLGIFDZYACD-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.82
Rot. Bonds1

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

2-(2-methyloxan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (PubChem CID 106478635) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-(2-methyloxan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2-methyloxan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
PubChem CID106478635
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name2-(2-methyloxan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESCC1(c2nc(=S)c3c([nH]2)CCCCC3)CCCCO1
InChIInChI=1S/C15H22N2OS/c1-15(9-5-6-10-18-15)14-16-12-8-4-2-3-7-11(12)13(19)17-14/h2-10H2,1H3,(H,16,17,19)
InChIKeyRZZYLGIFDZYACD-UHFFFAOYSA-N
XLogP3.82
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyloxan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The IUPAC name of 2-(2-methyloxan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (CID 106478635) is 2-(2-methyloxan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(2-methyloxan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(2-methyloxan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is CC1(c2nc(=S)c3c([nH]2)CCCCC3)CCCCO1.
What is the InChIKey of 2-(2-methyloxan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The InChIKey is RZZYLGIFDZYACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-15(9-5-6-10-18-15)14-16-12-8-4-2-3-7-11(12)13(19)17-14/h2-10H2,1H3,(H,16,17,19).
What are the key properties of 2-(2-methyloxan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
2-(2-methyloxan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione has a molecular weight of 278.42 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyloxan-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is sourced from PubChem (CID 106478635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).