6-[3-(2-methylpropyl)phenyl]-2-propyl-1H-pyrimidine-4-thione

C17H22N2S — CID 106522105

IUPAC6-[3-(2-methylpropyl)phenyl]-2-propyl-1H-pyrimidine-4-thione
SMILESCCCc1nc(=S)cc(-c2cccc(CC(C)C)c2)[nH]1
InChIInChI=1S/C17H22N2S/c1-4-6-16-18-15(11-17(20)19-16)14-8-5-7-13(10-14)9-12(2)3/h5,7-8,10-12H,4,6,9H2,1-3H3,(H,18,19,20)
InChIKeyPKBBCXPDTMYCDQ-UHFFFAOYSA-N
MW286.44 g/mol
LogP4.96
Rot. Bonds5

About 6-[3-(2-methylpropyl)phenyl]-2-propyl-1H-pyrimidine-4-thione

6-[3-(2-methylpropyl)phenyl]-2-propyl-1H-pyrimidine-4-thione (PubChem CID 106522105) has the molecular formula C17H22N2S and a molecular weight of 286.44 g/mol. Its IUPAC name is 6-[3-(2-methylpropyl)phenyl]-2-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-[3-(2-methylpropyl)phenyl]-2-propyl-1H-pyrimidine-4-thione
PubChem CID106522105
Molecular FormulaC17H22N2S
Molecular Weight286.44 g/mol
Exact Mass286.15
IUPAC Name6-[3-(2-methylpropyl)phenyl]-2-propyl-1H-pyrimidine-4-thione
SMILESCCCc1nc(=S)cc(-c2cccc(CC(C)C)c2)[nH]1
InChIInChI=1S/C17H22N2S/c1-4-6-16-18-15(11-17(20)19-16)14-8-5-7-13(10-14)9-12(2)3/h5,7-8,10-12H,4,6,9H2,1-3H3,(H,18,19,20)
InChIKeyPKBBCXPDTMYCDQ-UHFFFAOYSA-N
XLogP4.96
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 54.96
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-(3-cyclopropyloxyphenyl)-2-propyl-1H-pyrimidine-4-thione
CID 106522233
6-(3-ethylphenyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106519411
6-(2-methylpropyl)-2-(2-phenylethyl)-1H-pyrimidine-4-thione
CID 106481341
2-ethyl-6-(3-methylphenyl)-1H-pyrimidine-4-thione
CID 106515355
6-(2,6-dimethoxyphenyl)-2-propyl-1H-pyrimidine-4-thione
CID 106522297
6-(3,5-dimethoxyphenyl)-2-propyl-1H-pyrimidine-4-thione
CID 106519204
3-(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzonitrile
CID 106514412
2-propyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione
CID 106516015
6-(3-ethylphenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106519407
6-(propan-2-ylamino)-2-propyl-1H-pyrimidine-4-thione
CID 82457323
2-[(3-methoxyphenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475240
2-ethyl-6-pyridin-3-yl-1H-pyrimidine-4-thione
CID 94077043

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-methylpropyl)phenyl]-2-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-[3-(2-methylpropyl)phenyl]-2-propyl-1H-pyrimidine-4-thione (CID 106522105) is 6-[3-(2-methylpropyl)phenyl]-2-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-[3-(2-methylpropyl)phenyl]-2-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-[3-(2-methylpropyl)phenyl]-2-propyl-1H-pyrimidine-4-thione is CCCc1nc(=S)cc(-c2cccc(CC(C)C)c2)[nH]1.
What is the InChIKey of 6-[3-(2-methylpropyl)phenyl]-2-propyl-1H-pyrimidine-4-thione?
The InChIKey is PKBBCXPDTMYCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S/c1-4-6-16-18-15(11-17(20)19-16)14-8-5-7-13(10-14)9-12(2)3/h5,7-8,10-12H,4,6,9H2,1-3H3,(H,18,19,20).
What are the key properties of 6-[3-(2-methylpropyl)phenyl]-2-propyl-1H-pyrimidine-4-thione?
6-[3-(2-methylpropyl)phenyl]-2-propyl-1H-pyrimidine-4-thione has a molecular weight of 286.44 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-methylpropyl)phenyl]-2-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106522105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).