1,3,4,6-tetramethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride

C8H15ClN2S — CID 87882203

IUPAC1,3,4,6-tetramethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride
SMILESCC1=CC(C)N(C)C(=S)[NH+]1C.[Cl-]
InChIInChI=1S/C8H14N2S.ClH/c1-6-5-7(2)10(4)8(11)9(6)3;/h5-6H,1-4H3;1H
InChIKeyZWJUKUOXBLOQGB-UHFFFAOYSA-N
MW206.74 g/mol
LogP-2.97
Rot. Bonds

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

1,3,4,6-tetramethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride (PubChem CID 87882203) has the molecular formula C8H15ClN2S and a molecular weight of 206.74 g/mol. Its IUPAC name is 1,3,4,6-tetramethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride.

Molecular Properties

Compound Name1,3,4,6-tetramethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride
PubChem CID87882203
Molecular FormulaC8H15ClN2S
Molecular Weight206.74 g/mol
Exact Mass206.06
IUPAC Name1,3,4,6-tetramethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride
SMILESCC1=CC(C)N(C)C(=S)[NH+]1C.[Cl-]
InChIInChI=1S/C8H14N2S.ClH/c1-6-5-7(2)10(4)8(11)9(6)3;/h5-6H,1-4H3;1H
InChIKeyZWJUKUOXBLOQGB-UHFFFAOYSA-N
XLogP-2.97
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.74
LogP ≤ 5-2.97
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, 3,4-dihydro-1-propyl-4,4,6-trimethyl-
CID 3038099
6-methyl-4-propan-2-yl-3,4-dihydro-1H-pyrimidine-2-thione
CID 122188618
4,4,6-Trimethyl-1-(prop-2-EN-1-YL)-1,2,3,4-tetrahydropyrimidine-2-thione
CID 686409
6-Isopropyl-3,4-dihydropyrimidine-2(1h)-thione
CID 134612584
1,3,4,6-tetramethyl-4H-pyrimidine-2-thione
CID 21953818
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
1,3-Diethyl-4,6-dimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride
CID 87882220
1-Cyclohexa-1,5-dien-1-yl-3-methylthiourea
CID 142340346
Bis(4,6-dimethyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione) dichloride
CID 159722543
3,4,6-trimethyl-2,6-dihydro-1H-pyrimidine
CID 166735939

Frequently Asked Questions

What is the IUPAC name of 1,3,4,6-tetramethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride?
The IUPAC name of 1,3,4,6-tetramethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride (CID 87882203) is 1,3,4,6-tetramethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride.
What is the SMILES notation for 1,3,4,6-tetramethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride?
The canonical SMILES for 1,3,4,6-tetramethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride is CC1=CC(C)N(C)C(=S)[NH+]1C.[Cl-].
What is the InChIKey of 1,3,4,6-tetramethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride?
The InChIKey is ZWJUKUOXBLOQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S.ClH/c1-6-5-7(2)10(4)8(11)9(6)3;/h5-6H,1-4H3;1H.
What are the key properties of 1,3,4,6-tetramethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride?
1,3,4,6-tetramethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride has a molecular weight of 206.74 g/mol, XLogP of -2.97, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,6-tetramethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride is sourced from PubChem (CID 87882203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).