2-tert-butyl-6-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione

C14H14Cl2N2S — CID 106516354

IUPAC2-tert-butyl-6-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1nc(=S)cc(-c2ccc(Cl)c(Cl)c2)[nH]1
InChIInChI=1S/C14H14Cl2N2S/c1-14(2,3)13-17-11(7-12(19)18-13)8-4-5-9(15)10(16)6-8/h4-7H,1-3H3,(H,17,18,19)
InChIKeyQYGSCSBWULBEIU-UHFFFAOYSA-N
MW313.25 g/mol
LogP5.41
Rot. Bonds1

About 2-tert-butyl-6-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione

2-tert-butyl-6-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione (PubChem CID 106516354) has the molecular formula C14H14Cl2N2S and a molecular weight of 313.25 g/mol. Its IUPAC name is 2-tert-butyl-6-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-tert-butyl-6-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione
PubChem CID106516354
Molecular FormulaC14H14Cl2N2S
Molecular Weight313.25 g/mol
Exact Mass312.03
IUPAC Name2-tert-butyl-6-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1nc(=S)cc(-c2ccc(Cl)c(Cl)c2)[nH]1
InChIInChI=1S/C14H14Cl2N2S/c1-14(2,3)13-17-11(7-12(19)18-13)8-4-5-9(15)10(16)6-8/h4-7H,1-3H3,(H,17,18,19)
InChIKeyQYGSCSBWULBEIU-UHFFFAOYSA-N
XLogP5.41
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.25
LogP ≤ 55.41
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

2-tert-butyl-6-quinolin-6-yl-1H-pyrimidine-4-thione
CID 106519638
5-(2-tert-butyl-4-sulfanylidene-1H-pyrimidin-6-yl)pyridine-3-carbonitrile
CID 106520091
2-tert-butyl-6-(3-methylthiophen-2-yl)-1H-pyrimidine-4-thione
CID 106519138
5-(2-tert-butyl-1H-imidazol-5-yl)-2-chloroaniline
CID 115046610
2-tert-butyl-6-(2,6-difluoro-3-methylphenyl)-1H-pyrimidine-4-thione
CID 106520877
2-tert-butyl-6-(2-hydroxyethylamino)-1H-pyrimidine-4-thione
CID 82457419
5-bromo-6-tert-butyl-2-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione
CID 106479559
2-tert-butyl-6-(tert-butylamino)-1H-pyrimidine-4-thione
CID 82457386
2-tert-butyl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione
CID 106519328
6-(3-chloro-4-fluorophenyl)-2-(ethoxymethyl)-1H-pyrimidine-4-thione
CID 106521030
2-tert-butyl-6-(butylamino)-1H-pyrimidine-4-thione
CID 82457388
2-tert-butyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475305

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-tert-butyl-6-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione (CID 106516354) is 2-tert-butyl-6-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-tert-butyl-6-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-tert-butyl-6-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione is CC(C)(C)c1nc(=S)cc(-c2ccc(Cl)c(Cl)c2)[nH]1.
What is the InChIKey of 2-tert-butyl-6-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione?
The InChIKey is QYGSCSBWULBEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2S/c1-14(2,3)13-17-11(7-12(19)18-13)8-4-5-9(15)10(16)6-8/h4-7H,1-3H3,(H,17,18,19).
What are the key properties of 2-tert-butyl-6-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione?
2-tert-butyl-6-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione has a molecular weight of 313.25 g/mol, XLogP of 5.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106516354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).