6-tert-butyl-2-(1-ethoxycycloheptyl)-1H-pyrimidine-4-thione

C17H28N2OS — CID 106475973

IUPAC6-tert-butyl-2-(1-ethoxycycloheptyl)-1H-pyrimidine-4-thione
SMILESCCOC1(c2nc(=S)cc(C(C)(C)C)[nH]2)CCCCCC1
InChIInChI=1S/C17H28N2OS/c1-5-20-17(10-8-6-7-9-11-17)15-18-13(16(2,3)4)12-14(21)19-15/h12H,5-11H2,1-4H3,(H,18,19,21)
InChIKeyPETZBWHFWTUNEA-UHFFFAOYSA-N
MW308.49 g/mol
LogP5.02
Rot. Bonds3

About 6-tert-butyl-2-(1-ethoxycycloheptyl)-1H-pyrimidine-4-thione

6-tert-butyl-2-(1-ethoxycycloheptyl)-1H-pyrimidine-4-thione (PubChem CID 106475973) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is 6-tert-butyl-2-(1-ethoxycycloheptyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(1-ethoxycycloheptyl)-1H-pyrimidine-4-thione
PubChem CID106475973
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name6-tert-butyl-2-(1-ethoxycycloheptyl)-1H-pyrimidine-4-thione
SMILESCCOC1(c2nc(=S)cc(C(C)(C)C)[nH]2)CCCCCC1
InChIInChI=1S/C17H28N2OS/c1-5-20-17(10-8-6-7-9-11-17)15-18-13(16(2,3)4)12-14(21)19-15/h12H,5-11H2,1-4H3,(H,18,19,21)
InChIKeyPETZBWHFWTUNEA-UHFFFAOYSA-N
XLogP5.02
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.49
LogP ≤ 55.02
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-(1-methoxycycloheptyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475067
2-[cyclohexyl(ethoxy)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475103
2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475142
2-(1-ethoxycycloheptyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475213
2-(1-ethoxycyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475220
2-(1-methoxycycloheptyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475322
2-[cyclohexyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475359
2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475400
2-(1-ethoxy-3-methylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475402
2-(1-ethoxycycloheptyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475467
2-(1-ethoxycyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475474
2-(1-ethoxy-4-methylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475475

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(1-ethoxycycloheptyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(1-ethoxycycloheptyl)-1H-pyrimidine-4-thione (CID 106475973) is 6-tert-butyl-2-(1-ethoxycycloheptyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(1-ethoxycycloheptyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(1-ethoxycycloheptyl)-1H-pyrimidine-4-thione is CCOC1(c2nc(=S)cc(C(C)(C)C)[nH]2)CCCCCC1.
What is the InChIKey of 6-tert-butyl-2-(1-ethoxycycloheptyl)-1H-pyrimidine-4-thione?
The InChIKey is PETZBWHFWTUNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-5-20-17(10-8-6-7-9-11-17)15-18-13(16(2,3)4)12-14(21)19-15/h12H,5-11H2,1-4H3,(H,18,19,21).
What are the key properties of 6-tert-butyl-2-(1-ethoxycycloheptyl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(1-ethoxycycloheptyl)-1H-pyrimidine-4-thione has a molecular weight of 308.49 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(1-ethoxycycloheptyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).