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

C7H9ClN2S — CID 106475650

IUPAC2-(1-chloroethyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(C(C)Cl)[nH]1
InChIInChI=1S/C7H9ClN2S/c1-4-3-6(11)10-7(9-4)5(2)8/h3,5H,1-2H3,(H,9,10,11)
InChIKeyDPXZSWXDERATBQ-UHFFFAOYSA-N
MW188.68 g/mol
LogP2.75
Rot. Bonds1

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

2-(1-chloroethyl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106475650) has the molecular formula C7H9ClN2S and a molecular weight of 188.68 g/mol. Its IUPAC name is 2-(1-chloroethyl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-chloroethyl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106475650
Molecular FormulaC7H9ClN2S
Molecular Weight188.68 g/mol
Exact Mass188.02
IUPAC Name2-(1-chloroethyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(C(C)Cl)[nH]1
InChIInChI=1S/C7H9ClN2S/c1-4-3-6(11)10-7(9-4)5(2)8/h3,5H,1-2H3,(H,9,10,11)
InChIKeyDPXZSWXDERATBQ-UHFFFAOYSA-N
XLogP2.75
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.68
LogP ≤ 52.75
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-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 17606387
6-methyl-2-propyl-1H-pyrimidine-4-thione
CID 17606395
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-bromo-2-(1-chloroethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479072
2-(chloromethyl)-6-propyl-1H-pyrimidine-4-thione
CID 121602225
2-(chloromethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 121602226
2-(chloromethyl)-6-methyl-1H-pyrimidine-4-thione
CID 121602228

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-chloroethyl)-6-methyl-1H-pyrimidine-4-thione (CID 106475650) is 2-(1-chloroethyl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-chloroethyl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-chloroethyl)-6-methyl-1H-pyrimidine-4-thione is Cc1cc(=S)nc(C(C)Cl)[nH]1.
What is the InChIKey of 2-(1-chloroethyl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is DPXZSWXDERATBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2S/c1-4-3-6(11)10-7(9-4)5(2)8/h3,5H,1-2H3,(H,9,10,11).
What are the key properties of 2-(1-chloroethyl)-6-methyl-1H-pyrimidine-4-thione?
2-(1-chloroethyl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 188.68 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).