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

C16H24N2S — CID 106478596

IUPAC2-(4-methylcyclohexyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESCC1CCC(c2nc(=S)c3c([nH]2)CCCCC3)CC1
InChIInChI=1S/C16H24N2S/c1-11-7-9-12(10-8-11)15-17-14-6-4-2-3-5-13(14)16(19)18-15/h11-12H,2-10H2,1H3,(H,17,18,19)
InChIKeyHIPQNEDYGOKJRJ-UHFFFAOYSA-N
MW276.45 g/mol
LogP4.70
Rot. Bonds1

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

2-(4-methylcyclohexyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (PubChem CID 106478596) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 2-(4-methylcyclohexyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-methylcyclohexyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
PubChem CID106478596
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name2-(4-methylcyclohexyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESCC1CCC(c2nc(=S)c3c([nH]2)CCCCC3)CC1
InChIInChI=1S/C16H24N2S/c1-11-7-9-12(10-8-11)15-17-14-6-4-2-3-5-13(14)16(19)18-15/h11-12H,2-10H2,1H3,(H,17,18,19)
InChIKeyHIPQNEDYGOKJRJ-UHFFFAOYSA-N
XLogP4.70
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 ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-methylcyclohexyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The IUPAC name of 2-(4-methylcyclohexyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (CID 106478596) is 2-(4-methylcyclohexyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(4-methylcyclohexyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(4-methylcyclohexyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is CC1CCC(c2nc(=S)c3c([nH]2)CCCCC3)CC1.
What is the InChIKey of 2-(4-methylcyclohexyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The InChIKey is HIPQNEDYGOKJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-11-7-9-12(10-8-11)15-17-14-6-4-2-3-5-13(14)16(19)18-15/h11-12H,2-10H2,1H3,(H,17,18,19).
What are the key properties of 2-(4-methylcyclohexyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
2-(4-methylcyclohexyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione has a molecular weight of 276.45 g/mol, XLogP of 4.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohexyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is sourced from PubChem (CID 106478596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).