1,3-diethyl-4-methyl-1,4-dihydropyrimidin-1-ium-2-thione chloride

C9H17ClN2S — CID 87882217

IUPAC1,3-diethyl-4-methyl-1,4-dihydropyrimidin-1-ium-2-thione chloride
SMILESCCN1C(=S)[NH+](CC)C=CC1C.[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
LogP-2.58
Rot. Bonds2

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

1,3-diethyl-4-methyl-1,4-dihydropyrimidin-1-ium-2-thione chloride (PubChem CID 87882217) has the molecular formula C9H17ClN2S and a molecular weight of 220.77 g/mol. Its IUPAC name is 1,3-diethyl-4-methyl-1,4-dihydropyrimidin-1-ium-2-thione chloride.

Molecular Properties

Compound Name1,3-diethyl-4-methyl-1,4-dihydropyrimidin-1-ium-2-thione chloride
PubChem CID87882217
Molecular FormulaC9H17ClN2S
Molecular Weight220.77 g/mol
Exact Mass220.08
IUPAC Name1,3-diethyl-4-methyl-1,4-dihydropyrimidin-1-ium-2-thione chloride
SMILESCCN1C(=S)[NH+](CC)C=CC1C.[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
XLogP-2.58
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.77
LogP ≤ 5-2.58
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

4-Methyl-2-thiocytosin
CID 129891054
3,6-Dimethyl-1,6-dihydropyrimidine-2-thione
CID 13351388
1-Isopropyl-3,4-dihydropyrimidine-2(1H)-thione
CID 21222590
1,3-diethyl-4-methyl-4H-pyrimidine-2-thione
CID 21953714
1,3,4-Trimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride
CID 87882202
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-4,6-dimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride
CID 87882220
4-Methyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride
CID 87882222
2,3-Bis(prop-2-enyl)-1,2-dihydropyrimidine-6-thione
CID 88512971
6-Amino-3-propan-2-yl-1,6-dihydropyrimidine-2-thione
CID 122534210
4-Amino-3,4-dimethyl-1-propan-2-ylpyrimidine-2-thione
CID 163924537

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-4-methyl-1,4-dihydropyrimidin-1-ium-2-thione chloride?
The IUPAC name of 1,3-diethyl-4-methyl-1,4-dihydropyrimidin-1-ium-2-thione chloride (CID 87882217) is 1,3-diethyl-4-methyl-1,4-dihydropyrimidin-1-ium-2-thione chloride.
What is the SMILES notation for 1,3-diethyl-4-methyl-1,4-dihydropyrimidin-1-ium-2-thione chloride?
The canonical SMILES for 1,3-diethyl-4-methyl-1,4-dihydropyrimidin-1-ium-2-thione chloride is CCN1C(=S)[NH+](CC)C=CC1C.[Cl-].
What is the InChIKey of 1,3-diethyl-4-methyl-1,4-dihydropyrimidin-1-ium-2-thione chloride?
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-1,4-dihydropyrimidin-1-ium-2-thione chloride?
1,3-diethyl-4-methyl-1,4-dihydropyrimidin-1-ium-2-thione chloride has a molecular weight of 220.77 g/mol, XLogP of -2.58, 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-methyl-1,4-dihydropyrimidin-1-ium-2-thione chloride is sourced from PubChem (CID 87882217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).