5,6-dimethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione

C11H18N2S — CID 106476607

IUPAC5,6-dimethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CCC(C)C)nc(=S)c1C
InChIInChI=1S/C11H18N2S/c1-7(2)5-6-10-12-9(4)8(3)11(14)13-10/h7H,5-6H2,1-4H3,(H,12,13,14)
InChIKeyPCDBTZIRBSTWHR-UHFFFAOYSA-N
MW210.35 g/mol
LogP3.34
Rot. Bonds3

About 5,6-dimethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione

5,6-dimethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione (PubChem CID 106476607) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is 5,6-dimethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5,6-dimethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione
PubChem CID106476607
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC Name5,6-dimethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CCC(C)C)nc(=S)c1C
InChIInChI=1S/C11H18N2S/c1-7(2)5-6-10-12-9(4)8(3)11(14)13-10/h7H,5-6H2,1-4H3,(H,12,13,14)
InChIKeyPCDBTZIRBSTWHR-UHFFFAOYSA-N
XLogP3.34
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
LogP ≤ 53.34
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-methyl-2-(2-methylpropyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 138676979
5,6-dimethyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 94077026
5-Ethyl-2-isopropyl-6-methyl-pyrimidine-4-thiol
CID 94077028
2-ethyl-5,6-dimethyl-1H-pyrimidine-4-thione
CID 94077048
2-(3-methylbutyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475329
6-methyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione
CID 106475582
6-tert-butyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione
CID 106475834
6-ethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione
CID 106476084
2-cyclopentyl-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476576
2-tert-butyl-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476580
5,6-dimethyl-2-(4-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106476581
2-(4-ethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476586

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5,6-dimethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione (CID 106476607) is 5,6-dimethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5,6-dimethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5,6-dimethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione is Cc1[nH]c(CCC(C)C)nc(=S)c1C.
What is the InChIKey of 5,6-dimethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione?
The InChIKey is PCDBTZIRBSTWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S/c1-7(2)5-6-10-12-9(4)8(3)11(14)13-10/h7H,5-6H2,1-4H3,(H,12,13,14).
What are the key properties of 5,6-dimethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione?
5,6-dimethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione has a molecular weight of 210.35 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).