2-tert-butyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione

C11H18N2S — CID 106476826

IUPAC2-tert-butyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(C(C)(C)C)nc1=S
InChIInChI=1S/C11H18N2S/c1-6-8-7(2)12-10(11(3,4)5)13-9(8)14/h6H2,1-5H3,(H,12,13,14)
InChIKeyDJQGYHPWVZEWQW-UHFFFAOYSA-N
MW210.35 g/mol
LogP3.31
Rot. Bonds1

About 2-tert-butyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione

2-tert-butyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106476826) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is 2-tert-butyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-tert-butyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione
PubChem CID106476826
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC Name2-tert-butyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(C(C)(C)C)nc1=S
InChIInChI=1S/C11H18N2S/c1-6-8-7(2)12-10(11(3,4)5)13-9(8)14/h6H2,1-5H3,(H,12,13,14)
InChIKeyDJQGYHPWVZEWQW-UHFFFAOYSA-N
XLogP3.31
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
LogP ≤ 53.31
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

5-ethyl-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106476847
5-ethyl-6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106476876
6-ethyl-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106478111
6-ethyl-5-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106478136
5-methyl-2,6-di(propan-2-yl)-1H-pyrimidine-4-thione
CID 106517865
5-Ethyl-2-isopropyl-6-methyl-pyrimidine-4-thiol
CID 94077028
6-Ethyl-2-isopropyl-5-methyl-pyrimidine-4-thiol
CID 94077030
5-ethyl-2,6-dimethyl-1H-pyrimidine-4-thione
CID 94077039
6-ethyl-2,5-dimethyl-1H-pyrimidine-4-thione
CID 94077040
2,5-diethyl-6-methyl-1H-pyrimidine-4-thione
CID 94077050
2,6-diethyl-5-methyl-1H-pyrimidine-4-thione
CID 94077051
2-tert-butyl-6-propyl-1H-pyrimidine-4-thione
CID 106475049

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-tert-butyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione (CID 106476826) is 2-tert-butyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-tert-butyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-tert-butyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione is CCc1c(C)[nH]c(C(C)(C)C)nc1=S.
What is the InChIKey of 2-tert-butyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is DJQGYHPWVZEWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S/c1-6-8-7(2)12-10(11(3,4)5)13-9(8)14/h6H2,1-5H3,(H,12,13,14).
What are the key properties of 2-tert-butyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
2-tert-butyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 210.35 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).