2-(1-chloroethyl)-5,6-dimethyl-1H-pyrimidine-4-thione

C8H11ClN2S — CID 106476672

IUPAC2-(1-chloroethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C(C)Cl)nc(=S)c1C
InChIInChI=1S/C8H11ClN2S/c1-4-6(3)10-7(5(2)9)11-8(4)12/h5H,1-3H3,(H,10,11,12)
InChIKeyJTYBYPPZNRQPGD-UHFFFAOYSA-N
MW202.71 g/mol
LogP3.06
Rot. Bonds1

About 2-(1-chloroethyl)-5,6-dimethyl-1H-pyrimidine-4-thione

2-(1-chloroethyl)-5,6-dimethyl-1H-pyrimidine-4-thione (PubChem CID 106476672) has the molecular formula C8H11ClN2S and a molecular weight of 202.71 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5,6-dimethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-chloroethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
PubChem CID106476672
Molecular FormulaC8H11ClN2S
Molecular Weight202.71 g/mol
Exact Mass202.03
IUPAC Name2-(1-chloroethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C(C)Cl)nc(=S)c1C
InChIInChI=1S/C8H11ClN2S/c1-4-6(3)10-7(5(2)9)11-8(4)12/h5H,1-3H3,(H,10,11,12)
InChIKeyJTYBYPPZNRQPGD-UHFFFAOYSA-N
XLogP3.06
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.71
LogP ≤ 53.06
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

5,6-dimethyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 94077026
2-ethyl-5,6-dimethyl-1H-pyrimidine-4-thione
CID 94077048
2-(1-chloroethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475650
6-tert-butyl-2-(1-chloroethyl)-1H-pyrimidine-4-thione
CID 106475897
2-(1-chloroethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476919
2-(1-chloroethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477924
2-(chloromethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478122
2-(1-chloroethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478176
5-bromo-2-(1-chloroethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479072
2-(1-chloroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481628
5,6-dimethyl-2-propyl-1H-pyrimidine-4-thione
CID 121602245
2-(chloromethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 121602246

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-chloroethyl)-5,6-dimethyl-1H-pyrimidine-4-thione (CID 106476672) is 2-(1-chloroethyl)-5,6-dimethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-chloroethyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-chloroethyl)-5,6-dimethyl-1H-pyrimidine-4-thione is Cc1[nH]c(C(C)Cl)nc(=S)c1C.
What is the InChIKey of 2-(1-chloroethyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The InChIKey is JTYBYPPZNRQPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2S/c1-4-6(3)10-7(5(2)9)11-8(4)12/h5H,1-3H3,(H,10,11,12).
What are the key properties of 2-(1-chloroethyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
2-(1-chloroethyl)-5,6-dimethyl-1H-pyrimidine-4-thione has a molecular weight of 202.71 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5,6-dimethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).