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

C16H25BrN2OS — CID 106479701

IUPAC5-bromo-6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione
SMILESCOC(c1nc(=S)c(Br)c(C(C)(C)C)[nH]1)C1CCCCC1
InChIInChI=1S/C16H25BrN2OS/c1-16(2,3)13-11(17)15(21)19-14(18-13)12(20-4)10-8-6-5-7-9-10/h10,12H,5-9H2,1-4H3,(H,18,19,21)
InChIKeyGSIIOOMGKUGXTM-UHFFFAOYSA-N
MW373.36 g/mol
LogP5.47
Rot. Bonds3

About 5-bromo-6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione

5-bromo-6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione (PubChem CID 106479701) has the molecular formula C16H25BrN2OS and a molecular weight of 373.36 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione
PubChem CID106479701
Molecular FormulaC16H25BrN2OS
Molecular Weight373.36 g/mol
Exact Mass372.09
IUPAC Name5-bromo-6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione
SMILESCOC(c1nc(=S)c(Br)c(C(C)(C)C)[nH]1)C1CCCCC1
InChIInChI=1S/C16H25BrN2OS/c1-16(2,3)13-11(17)15(21)19-14(18-13)12(20-4)10-8-6-5-7-9-10/h10,12H,5-9H2,1-4H3,(H,18,19,21)
InChIKeyGSIIOOMGKUGXTM-UHFFFAOYSA-N
XLogP5.47
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.36
LogP ≤ 55.47
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-[cyclohexyl(ethoxy)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475103
2-[cyclohexyl(methoxy)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475262
2-[cyclohexyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475359
2-[cyclohexyl(methoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475516
6-tert-butyl-2-[cyclohexyl(ethoxy)methyl]-1H-pyrimidine-4-thione
CID 106475865
6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione
CID 106476019
2-[cyclohexyl(ethoxy)methyl]-6-ethyl-1H-pyrimidine-4-thione
CID 106476119
2-[cyclohexyl(methoxy)methyl]-6-ethyl-1H-pyrimidine-4-thione
CID 106476263
2-[cyclohexyl(ethoxy)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476641
2-[cyclohexyl(ethoxy)methyl]-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476883
2-[cyclohexyl(methoxy)methyl]-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106477039
2-[cyclohexyl(ethoxy)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477140

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione (CID 106479701) is 5-bromo-6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione is COC(c1nc(=S)c(Br)c(C(C)(C)C)[nH]1)C1CCCCC1.
What is the InChIKey of 5-bromo-6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione?
The InChIKey is GSIIOOMGKUGXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2OS/c1-16(2,3)13-11(17)15(21)19-14(18-13)12(20-4)10-8-6-5-7-9-10/h10,12H,5-9H2,1-4H3,(H,18,19,21).
What are the key properties of 5-bromo-6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione?
5-bromo-6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione has a molecular weight of 373.36 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).