1,3,4-trimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride

C7H13ClN2S — CID 87882202

IUPAC1,3,4-trimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride
SMILESCC1C=C[NH+](C)C(=S)N1C.[Cl-]
InChIInChI=1S/C7H12N2S.ClH/c1-6-4-5-8(2)7(10)9(6)3;/h4-6H,1-3H3;1H
InChIKeyXCWPPOFKBPOMOM-UHFFFAOYSA-N
MW192.72 g/mol
LogP-3.36
Rot. Bonds

About 1,3,4-trimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride

1,3,4-trimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride (PubChem CID 87882202) has the molecular formula C7H13ClN2S and a molecular weight of 192.72 g/mol. Its IUPAC name is 1,3,4-trimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride.

Molecular Properties

Compound Name1,3,4-trimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride
PubChem CID87882202
Molecular FormulaC7H13ClN2S
Molecular Weight192.72 g/mol
Exact Mass192.05
IUPAC Name1,3,4-trimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride
SMILESCC1C=C[NH+](C)C(=S)N1C.[Cl-]
InChIInChI=1S/C7H12N2S.ClH/c1-6-4-5-8(2)7(10)9(6)3;/h4-6H,1-3H3;1H
InChIKeyXCWPPOFKBPOMOM-UHFFFAOYSA-N
XLogP-3.36
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.72
LogP ≤ 5-3.36
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

Methyl(1h,4h)-pyrimidine-2-thiol
CID 129705090
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
1,3,4-trimethyl-4H-pyrimidine-2-thione
CID 21953683
3-Methyl-1,4-dihydropyrimidine-2-thione
CID 54562588
3-(But-3-EN-2-YL)-1-methylthiourea
CID 55286526
3,6-dimethyl-2,6-dihydro-1H-pyrimidine
CID 67594906
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-Amino-3-propan-2-yl-1,6-dihydropyrimidine-2-thione
CID 122534210
6-Amino-3-methyl-1,6-dihydropyrimidine-2-thione
CID 122534221

Frequently Asked Questions

What is the IUPAC name of 1,3,4-trimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride?
The IUPAC name of 1,3,4-trimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride (CID 87882202) is 1,3,4-trimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride.
What is the SMILES notation for 1,3,4-trimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride?
The canonical SMILES for 1,3,4-trimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride is CC1C=C[NH+](C)C(=S)N1C.[Cl-].
What is the InChIKey of 1,3,4-trimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride?
The InChIKey is XCWPPOFKBPOMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S.ClH/c1-6-4-5-8(2)7(10)9(6)3;/h4-6H,1-3H3;1H.
What are the key properties of 1,3,4-trimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride?
1,3,4-trimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride has a molecular weight of 192.72 g/mol, XLogP of -3.36, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride is sourced from PubChem (CID 87882202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).