6-(2,5-dichlorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione

C14H14Cl2N2S — CID 106514926

IUPAC6-(2,5-dichlorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
SMILESCCCc1nc(=S)c(C)c(-c2cc(Cl)ccc2Cl)[nH]1
InChIInChI=1S/C14H14Cl2N2S/c1-3-4-12-17-13(8(2)14(19)18-12)10-7-9(15)5-6-11(10)16/h5-7H,3-4H2,1-2H3,(H,17,18,19)
InChIKeyJOBMUKDLRMNOKA-UHFFFAOYSA-N
MW313.25 g/mol
LogP5.37
Rot. Bonds3

About 6-(2,5-dichlorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione

6-(2,5-dichlorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione (PubChem CID 106514926) has the molecular formula C14H14Cl2N2S and a molecular weight of 313.25 g/mol. Its IUPAC name is 6-(2,5-dichlorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(2,5-dichlorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
PubChem CID106514926
Molecular FormulaC14H14Cl2N2S
Molecular Weight313.25 g/mol
Exact Mass312.03
IUPAC Name6-(2,5-dichlorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
SMILESCCCc1nc(=S)c(C)c(-c2cc(Cl)ccc2Cl)[nH]1
InChIInChI=1S/C14H14Cl2N2S/c1-3-4-12-17-13(8(2)14(19)18-12)10-7-9(15)5-6-11(10)16/h5-7H,3-4H2,1-2H3,(H,17,18,19)
InChIKeyJOBMUKDLRMNOKA-UHFFFAOYSA-N
XLogP5.37
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.25
LogP ≤ 55.37
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-(5-chloro-2-methoxyphenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106514760
6-(3,5-dichlorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106522685
6-(5-chloro-2-methoxyphenyl)-2-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106514723
6-(3-chloro-5-fluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106521142
6-(2,3-difluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106518243
6-(7-chloro-1-benzofuran-2-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106521975
5-methyl-6-(3-methylphenyl)-2-propyl-1H-pyrimidine-4-thione
CID 106515365
6-(1-benzothiophen-7-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106519841
6-(2-fluoro-3-methoxyphenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106520553
5-methyl-2-propyl-6-quinolin-7-yl-1H-pyrimidine-4-thione
CID 106519775
6-(4-chloro-3-methoxyphenyl)-2-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106518971
2-tert-butyl-6-(2-chloro-5-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106523019

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dichlorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(2,5-dichlorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione (CID 106514926) is 6-(2,5-dichlorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(2,5-dichlorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(2,5-dichlorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione is CCCc1nc(=S)c(C)c(-c2cc(Cl)ccc2Cl)[nH]1.
What is the InChIKey of 6-(2,5-dichlorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione?
The InChIKey is JOBMUKDLRMNOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2S/c1-3-4-12-17-13(8(2)14(19)18-12)10-7-9(15)5-6-11(10)16/h5-7H,3-4H2,1-2H3,(H,17,18,19).
What are the key properties of 6-(2,5-dichlorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione?
6-(2,5-dichlorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione has a molecular weight of 313.25 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dichlorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106514926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).