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

C8H11ClN2S — CID 106476151

IUPAC2-(1-chloroethyl)-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(C(C)Cl)[nH]1
InChIInChI=1S/C8H11ClN2S/c1-3-6-4-7(12)11-8(10-6)5(2)9/h4-5H,3H2,1-2H3,(H,10,11,12)
InChIKeyQPALTVUZRHAFRF-UHFFFAOYSA-N
MW202.71 g/mol
LogP3.00
Rot. Bonds2

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

2-(1-chloroethyl)-6-ethyl-1H-pyrimidine-4-thione (PubChem CID 106476151) has the molecular formula C8H11ClN2S and a molecular weight of 202.71 g/mol. Its IUPAC name is 2-(1-chloroethyl)-6-ethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-chloroethyl)-6-ethyl-1H-pyrimidine-4-thione
PubChem CID106476151
Molecular FormulaC8H11ClN2S
Molecular Weight202.71 g/mol
Exact Mass202.03
IUPAC Name2-(1-chloroethyl)-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(C(C)Cl)[nH]1
InChIInChI=1S/C8H11ClN2S/c1-3-6-4-7(12)11-8(10-6)5(2)9/h4-5H,3H2,1-2H3,(H,10,11,12)
InChIKeyQPALTVUZRHAFRF-UHFFFAOYSA-N
XLogP3.00
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.71
LogP ≤ 53.00
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-propan-2-yl-1H-pyrimidine-4-thione
CID 94077036
2,6-bis(prop-2-enyl)-1H-pyrimidine-4-thione
CID 173440992
6-Ethyl-2-methyl-pyrimidine-4-thiol
CID 64982511
6-ethyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 94077023
2,6-Diisopropyl-pyrimidine-4-thiol
CID 94077024
2-Methyl-6-propyl-pyrimidine-4-thiol
CID 94077037
2,6-diethyl-1H-pyrimidine-4-thione
CID 94077045
2-Ethyl-6-isopropyl-pyrimidine-4-thiol
CID 94077046
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-propan-2-yl-1H-pyrimidine-4-thione
CID 106475394

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-6-ethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-chloroethyl)-6-ethyl-1H-pyrimidine-4-thione (CID 106476151) is 2-(1-chloroethyl)-6-ethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-chloroethyl)-6-ethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-chloroethyl)-6-ethyl-1H-pyrimidine-4-thione is CCc1cc(=S)nc(C(C)Cl)[nH]1.
What is the InChIKey of 2-(1-chloroethyl)-6-ethyl-1H-pyrimidine-4-thione?
The InChIKey is QPALTVUZRHAFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2S/c1-3-6-4-7(12)11-8(10-6)5(2)9/h4-5H,3H2,1-2H3,(H,10,11,12).
What are the key properties of 2-(1-chloroethyl)-6-ethyl-1H-pyrimidine-4-thione?
2-(1-chloroethyl)-6-ethyl-1H-pyrimidine-4-thione has a molecular weight of 202.71 g/mol, XLogP of 3.00, 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-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).