1,3-diethyl-4,6-dimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride

C10H19ClN2S — CID 87882220

IUPAC1,3-diethyl-4,6-dimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride
SMILESCCN1C(=S)[NH+](CC)C(C)=CC1C.[Cl-]
InChIInChI=1S/C10H18N2S.ClH/c1-5-11-8(3)7-9(4)12(6-2)10(11)13;/h7-8H,5-6H2,1-4H3;1H
InChIKeyXRQZSIWGIWHNEP-UHFFFAOYSA-N
MW234.80 g/mol
LogP-2.19
Rot. Bonds2

About 1,3-diethyl-4,6-dimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride

1,3-diethyl-4,6-dimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride (PubChem CID 87882220) has the molecular formula C10H19ClN2S and a molecular weight of 234.80 g/mol. Its IUPAC name is 1,3-diethyl-4,6-dimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride.

Molecular Properties

Compound Name1,3-diethyl-4,6-dimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride
PubChem CID87882220
Molecular FormulaC10H19ClN2S
Molecular Weight234.80 g/mol
Exact Mass234.10
IUPAC Name1,3-diethyl-4,6-dimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride
SMILESCCN1C(=S)[NH+](CC)C(C)=CC1C.[Cl-]
InChIInChI=1S/C10H18N2S.ClH/c1-5-11-8(3)7-9(4)12(6-2)10(11)13;/h7-8H,5-6H2,1-4H3;1H
InChIKeyXRQZSIWGIWHNEP-UHFFFAOYSA-N
XLogP-2.19
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.80
LogP ≤ 5-2.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dihydro-1,4,4,6-tetramethyl-2(1H)-pyrimidinethione
CID 2784298
2(1H)-Pyrimidinethione, 1-butyl-3,4-dihydro-4,4,6-trimethyl-
CID 3034503
2(1H)-Pyrimidinethione, 3,4-dihydro-1-propyl-4,4,6-trimethyl-
CID 3038099
2(1H)-Pyrimidinethione, 3,4-dihydro-1-isobutyl-4,4,6-trimethyl-
CID 3038413
4,4,6-Trimethyl-1-(prop-2-EN-1-YL)-1,2,3,4-tetrahydropyrimidine-2-thione
CID 686409
4,6-dimethyl-1,3-dipropyl-4H-pyrimidine-2-thione
CID 21953835
1,3-diethyl-4,6-dimethyl-4H-pyrimidine-2-thione
CID 87400020
1,3,4,6-Tetramethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride
CID 87882203
4,6-Dimethyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride
CID 87882205
1,3-Diethyl-4-methyl-1,4-dihydropyrimidin-1-ium-2-thione chloride
CID 87882217
4-Methyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride
CID 87882222
6-ethyl-2,3-dimethyl-2,4-dihydro-1H-pyrimidine
CID 155168116

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-4,6-dimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride?
The IUPAC name of 1,3-diethyl-4,6-dimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride (CID 87882220) is 1,3-diethyl-4,6-dimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride.
What is the SMILES notation for 1,3-diethyl-4,6-dimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride?
The canonical SMILES for 1,3-diethyl-4,6-dimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride is CCN1C(=S)[NH+](CC)C(C)=CC1C.[Cl-].
What is the InChIKey of 1,3-diethyl-4,6-dimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride?
The InChIKey is XRQZSIWGIWHNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S.ClH/c1-5-11-8(3)7-9(4)12(6-2)10(11)13;/h7-8H,5-6H2,1-4H3;1H.
What are the key properties of 1,3-diethyl-4,6-dimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride?
1,3-diethyl-4,6-dimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride has a molecular weight of 234.80 g/mol, XLogP of -2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-4,6-dimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride is sourced from PubChem (CID 87882220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).