6-tert-butyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione

C16H26N2S — CID 106476036

IUPAC6-tert-butyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione
SMILESCCC1CCCC(c2nc(=S)cc(C(C)(C)C)[nH]2)C1
InChIInChI=1S/C16H26N2S/c1-5-11-7-6-8-12(9-11)15-17-13(16(2,3)4)10-14(19)18-15/h10-12H,5-9H2,1-4H3,(H,17,18,19)
InChIKeyPPDVMMUCWACWRN-UHFFFAOYSA-N
MW278.46 g/mol
LogP5.12
Rot. Bonds2

About 6-tert-butyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione

6-tert-butyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione (PubChem CID 106476036) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is 6-tert-butyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione
PubChem CID106476036
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC Name6-tert-butyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione
SMILESCCC1CCCC(c2nc(=S)cc(C(C)(C)C)[nH]2)C1
InChIInChI=1S/C16H26N2S/c1-5-11-7-6-8-12(9-11)15-17-13(16(2,3)4)10-14(19)18-15/h10-12H,5-9H2,1-4H3,(H,17,18,19)
InChIKeyPPDVMMUCWACWRN-UHFFFAOYSA-N
XLogP5.12
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.46
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-4-(1-adamantyl)-6-thiopyrimidine
CID 90716160
2-(3,3-difluorocyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 114217011
2-(4-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475050
2-(4,4-dimethylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475055
2-cycloheptyl-6-propyl-1H-pyrimidine-4-thione
CID 106475093
2-(1-adamantyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475122
2-(4-propan-2-ylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475128
2-cyclohexyl-6-propyl-1H-pyrimidine-4-thione
CID 106475149
2-(3-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475152
2-(4-tert-butylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475200
6-propyl-2-(4-propylcyclohexyl)-1H-pyrimidine-4-thione
CID 106475237
2-(3-ethylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475279

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione (CID 106476036) is 6-tert-butyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione is CCC1CCCC(c2nc(=S)cc(C(C)(C)C)[nH]2)C1.
What is the InChIKey of 6-tert-butyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione?
The InChIKey is PPDVMMUCWACWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-5-11-7-6-8-12(9-11)15-17-13(16(2,3)4)10-14(19)18-15/h10-12H,5-9H2,1-4H3,(H,17,18,19).
What are the key properties of 6-tert-butyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione has a molecular weight of 278.46 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).