6-ethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione

C11H18N2S — CID 106476084

IUPAC6-ethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(CCC(C)C)[nH]1
InChIInChI=1S/C11H18N2S/c1-4-9-7-11(14)13-10(12-9)6-5-8(2)3/h7-8H,4-6H2,1-3H3,(H,12,13,14)
InChIKeyBVAXPHOBGRIAKN-UHFFFAOYSA-N
MW210.35 g/mol
LogP3.29
Rot. Bonds4

About 6-ethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione

6-ethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione (PubChem CID 106476084) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is 6-ethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-ethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione
PubChem CID106476084
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC Name6-ethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(CCC(C)C)[nH]1
InChIInChI=1S/C11H18N2S/c1-4-9-7-11(14)13-10(12-9)6-5-8(2)3/h7-8H,4-6H2,1-3H3,(H,12,13,14)
InChIKeyBVAXPHOBGRIAKN-UHFFFAOYSA-N
XLogP3.29
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
LogP ≤ 53.29
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

6-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106475352
6-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106481297
6-(2-methylpropyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106481324
2-(3,3-difluorocyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 114217011
2-methyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 94077036
2-cyclopropyl-6-ethyl-1H-pyrimidine-4-thione
CID 121602234
6-ethyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 94077023
2,6-Diisopropyl-pyrimidine-4-thiol
CID 94077024
2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione
CID 94077025
5-Ethyl-2-isopropyl-6-methyl-pyrimidine-4-thiol
CID 94077028
2-Methyl-6-propyl-pyrimidine-4-thiol
CID 94077037
2,6-diethyl-1H-pyrimidine-4-thione
CID 94077045

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-ethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione (CID 106476084) is 6-ethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-ethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-ethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione is CCc1cc(=S)nc(CCC(C)C)[nH]1.
What is the InChIKey of 6-ethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione?
The InChIKey is BVAXPHOBGRIAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S/c1-4-9-7-11(14)13-10(12-9)6-5-8(2)3/h7-8H,4-6H2,1-3H3,(H,12,13,14).
What are the key properties of 6-ethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione?
6-ethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione has a molecular weight of 210.35 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).