1,3-diethyl-4-methyl-4H-pyrimidine-2-thione;hydrochloride

C9H17ClN2S — CID 173182837

IUPAC1,3-diethyl-4-methyl-4H-pyrimidine-2-thione;hydrochloride
SMILESCCN1C=CC(C)N(CC)C1=S.Cl
InChIInChI=1S/C9H16N2S.ClH/c1-4-10-7-6-8(3)11(5-2)9(10)12;/h6-8H,4-5H2,1-3H3;1H
InChIKeyHOWGUXDCTLJQAV-UHFFFAOYSA-N
MW220.77 g/mol
LogP2.25
Rot. Bonds2

About 1,3-diethyl-4-methyl-4H-pyrimidine-2-thione;hydrochloride

1,3-diethyl-4-methyl-4H-pyrimidine-2-thione;hydrochloride (PubChem CID 173182837) has the molecular formula C9H17ClN2S and a molecular weight of 220.77 g/mol. Its IUPAC name is 1,3-diethyl-4-methyl-4H-pyrimidine-2-thione;hydrochloride.

Molecular Properties

Compound Name1,3-diethyl-4-methyl-4H-pyrimidine-2-thione;hydrochloride
PubChem CID173182837
Molecular FormulaC9H17ClN2S
Molecular Weight220.77 g/mol
Exact Mass220.08
IUPAC Name1,3-diethyl-4-methyl-4H-pyrimidine-2-thione;hydrochloride
SMILESCCN1C=CC(C)N(CC)C1=S.Cl
InChIInChI=1S/C9H16N2S.ClH/c1-4-10-7-6-8(3)11(5-2)9(10)12;/h6-8H,4-5H2,1-3H3;1H
InChIKeyHOWGUXDCTLJQAV-UHFFFAOYSA-N
XLogP2.25
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.77
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-4-methyl-4H-pyrimidine-2-thione;hydrochloride?
The IUPAC name of 1,3-diethyl-4-methyl-4H-pyrimidine-2-thione;hydrochloride (CID 173182837) is 1,3-diethyl-4-methyl-4H-pyrimidine-2-thione;hydrochloride.
What is the SMILES notation for 1,3-diethyl-4-methyl-4H-pyrimidine-2-thione;hydrochloride?
The canonical SMILES for 1,3-diethyl-4-methyl-4H-pyrimidine-2-thione;hydrochloride is CCN1C=CC(C)N(CC)C1=S.Cl.
What is the InChIKey of 1,3-diethyl-4-methyl-4H-pyrimidine-2-thione;hydrochloride?
The InChIKey is HOWGUXDCTLJQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S.ClH/c1-4-10-7-6-8(3)11(5-2)9(10)12;/h6-8H,4-5H2,1-3H3;1H.
What are the key properties of 1,3-diethyl-4-methyl-4H-pyrimidine-2-thione;hydrochloride?
1,3-diethyl-4-methyl-4H-pyrimidine-2-thione;hydrochloride has a molecular weight of 220.77 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-4-methyl-4H-pyrimidine-2-thione;hydrochloride is sourced from PubChem (CID 173182837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).