6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione

C16H26N2OS — CID 106476019

IUPAC6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione
SMILESCOC(c1nc(=S)cc(C(C)(C)C)[nH]1)C1CCCCC1
InChIInChI=1S/C16H26N2OS/c1-16(2,3)12-10-13(20)18-15(17-12)14(19-4)11-8-6-5-7-9-11/h10-11,14H,5-9H2,1-4H3,(H,17,18,20)
InChIKeyGYJXXJLACUGHEE-UHFFFAOYSA-N
MW294.46 g/mol
LogP4.70
Rot. Bonds3

About 6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione

6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione (PubChem CID 106476019) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is 6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione
PubChem CID106476019
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC Name6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione
SMILESCOC(c1nc(=S)cc(C(C)(C)C)[nH]1)C1CCCCC1
InChIInChI=1S/C16H26N2OS/c1-16(2,3)12-10-13(20)18-15(17-12)14(19-4)11-8-6-5-7-9-11/h10-11,14H,5-9H2,1-4H3,(H,17,18,20)
InChIKeyGYJXXJLACUGHEE-UHFFFAOYSA-N
XLogP4.70
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.70
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-methoxy-4-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475066
2-(1-methoxycyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475088
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-ethoxy-3-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475144
2-(1-methoxy-4,4-dimethylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475179
2-(1-ethoxycycloheptyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475213
2-(1-ethoxycyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475220
2-(1-ethoxy-4-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475221
2-[cyclohexyl(methoxy)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475262
2-(1-methoxy-4-methylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475321
2-(1-methoxycycloheptyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475322

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione (CID 106476019) is 6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione is COC(c1nc(=S)cc(C(C)(C)C)[nH]1)C1CCCCC1.
What is the InChIKey of 6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione?
The InChIKey is GYJXXJLACUGHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-16(2,3)12-10-13(20)18-15(17-12)14(19-4)11-8-6-5-7-9-11/h10-11,14H,5-9H2,1-4H3,(H,17,18,20).
What are the key properties of 6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione?
6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione has a molecular weight of 294.46 g/mol, XLogP of 4.70, 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-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).