2-(1-chloroethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione

C9H13ClN2S — CID 106478176

IUPAC2-(1-chloroethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(C(C)Cl)nc(=S)c1C
InChIInChI=1S/C9H13ClN2S/c1-4-7-5(2)9(13)12-8(11-7)6(3)10/h6H,4H2,1-3H3,(H,11,12,13)
InChIKeyKNTNMYTXSAZWKY-UHFFFAOYSA-N
MW216.74 g/mol
LogP3.31
Rot. Bonds2

About 2-(1-chloroethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione

2-(1-chloroethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione (PubChem CID 106478176) has the molecular formula C9H13ClN2S and a molecular weight of 216.74 g/mol. Its IUPAC name is 2-(1-chloroethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-chloroethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
PubChem CID106478176
Molecular FormulaC9H13ClN2S
Molecular Weight216.74 g/mol
Exact Mass216.05
IUPAC Name2-(1-chloroethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(C(C)Cl)nc(=S)c1C
InChIInChI=1S/C9H13ClN2S/c1-4-7-5(2)9(13)12-8(11-7)6(3)10/h6H,4H2,1-3H3,(H,11,12,13)
InChIKeyKNTNMYTXSAZWKY-UHFFFAOYSA-N
XLogP3.31
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.74
LogP ≤ 53.31
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

5-methyl-2,6-di(propan-2-yl)-1H-pyrimidine-4-thione
CID 106517865
6-Ethyl-2-isopropyl-5-methyl-pyrimidine-4-thiol
CID 94077030
6-ethyl-2,5-dimethyl-1H-pyrimidine-4-thione
CID 94077040
2,5-diethyl-6-methyl-1H-pyrimidine-4-thione
CID 94077050
2,6-diethyl-5-methyl-1H-pyrimidine-4-thione
CID 94077051
2-(1-chloroethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475136
2-(1-chloroethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475394
6-tert-butyl-2-(chloromethyl)-1H-pyrimidine-4-thione
CID 106475843
6-tert-butyl-2-(1-chloroethyl)-1H-pyrimidine-4-thione
CID 106475897
2-(1-chloroethyl)-6-ethyl-1H-pyrimidine-4-thione
CID 106476151
2-(1-chloroethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476672
5-ethyl-6-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106476844

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-chloroethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione (CID 106478176) is 2-(1-chloroethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-chloroethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-chloroethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione is CCc1[nH]c(C(C)Cl)nc(=S)c1C.
What is the InChIKey of 2-(1-chloroethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
The InChIKey is KNTNMYTXSAZWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2S/c1-4-7-5(2)9(13)12-8(11-7)6(3)10/h6H,4H2,1-3H3,(H,11,12,13).
What are the key properties of 2-(1-chloroethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
2-(1-chloroethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione has a molecular weight of 216.74 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).