6-propyl-2-(trichloromethyl)-1H-pyrimidine-4-thione

C8H9Cl3N2S — CID 165467158

IUPAC6-propyl-2-(trichloromethyl)-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(C(Cl)(Cl)Cl)[nH]1
InChIInChI=1S/C8H9Cl3N2S/c1-2-3-5-4-6(14)13-7(12-5)8(9,10)11/h4H,2-3H2,1H3,(H,12,13,14)
InChIKeyYDNBYSSTUYKCNR-UHFFFAOYSA-N
MW271.60 g/mol
LogP3.92
Rot. Bonds2

About 6-propyl-2-(trichloromethyl)-1H-pyrimidine-4-thione

6-propyl-2-(trichloromethyl)-1H-pyrimidine-4-thione (PubChem CID 165467158) has the molecular formula C8H9Cl3N2S and a molecular weight of 271.60 g/mol. Its IUPAC name is 6-propyl-2-(trichloromethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-propyl-2-(trichloromethyl)-1H-pyrimidine-4-thione
PubChem CID165467158
Molecular FormulaC8H9Cl3N2S
Molecular Weight271.60 g/mol
Exact Mass269.96
IUPAC Name6-propyl-2-(trichloromethyl)-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(C(Cl)(Cl)Cl)[nH]1
InChIInChI=1S/C8H9Cl3N2S/c1-2-3-5-4-6(14)13-7(12-5)8(9,10)11/h4H,2-3H2,1H3,(H,12,13,14)
InChIKeyYDNBYSSTUYKCNR-UHFFFAOYSA-N
XLogP3.92
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.60
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-6-propyl-pyrimidine-4-thiol
CID 94077037
2-ethyl-6-propyl-1H-pyrimidine-4-thione
CID 94077047
2,6-dipropyl-1H-pyrimidine-4-thione
CID 106475068
2-(1-chloroethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475136
2-(1-chloroethyl)-6-ethyl-1H-pyrimidine-4-thione
CID 106476151
2-(chloromethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481307
2-(1-chloroethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481360
6-butyl-2-methyl-1H-pyrimidine-4-thione
CID 106659522
2-(chloromethyl)-6-propyl-1H-pyrimidine-4-thione
CID 121602225
2-(chloromethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 121602226
6-ethyl-2-propyl-1H-pyrimidine-4-thione
CID 121602232
2-(chloromethyl)-6-ethyl-1H-pyrimidine-4-thione
CID 121602233

Frequently Asked Questions

What is the IUPAC name of 6-propyl-2-(trichloromethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-propyl-2-(trichloromethyl)-1H-pyrimidine-4-thione (CID 165467158) is 6-propyl-2-(trichloromethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-propyl-2-(trichloromethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-propyl-2-(trichloromethyl)-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(C(Cl)(Cl)Cl)[nH]1.
What is the InChIKey of 6-propyl-2-(trichloromethyl)-1H-pyrimidine-4-thione?
The InChIKey is YDNBYSSTUYKCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl3N2S/c1-2-3-5-4-6(14)13-7(12-5)8(9,10)11/h4H,2-3H2,1H3,(H,12,13,14).
What are the key properties of 6-propyl-2-(trichloromethyl)-1H-pyrimidine-4-thione?
6-propyl-2-(trichloromethyl)-1H-pyrimidine-4-thione has a molecular weight of 271.60 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propyl-2-(trichloromethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 165467158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).