bis(4,6-dimethyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione) dichloride

C24H46Cl2N4S2 — CID 159722543

IUPACbis(4,6-dimethyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione) dichloride
SMILESCCCN1C(=S)[NH+](CCC)C(C)=CC1C.CCCN1C(=S)[NH+](CCC)C(C)=CC1C.[Cl-].[Cl-]
InChIInChI=1S/2C12H22N2S.2ClH/c2*1-5-7-13-10(3)9-11(4)14(8-6-2)12(13)15;;/h2*9-10H,5-8H2,1-4H3;2*1H
InChIKeyVGTHPOLHMHFXDU-UHFFFAOYSA-N
MW525.70 g/mol
LogP-2.82
Rot. Bonds8

About bis(4,6-dimethyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione) dichloride

bis(4,6-dimethyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione) dichloride (PubChem CID 159722543) has the molecular formula C24H46Cl2N4S2 and a molecular weight of 525.70 g/mol. Its IUPAC name is bis(4,6-dimethyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione) dichloride.

Molecular Properties

Compound Namebis(4,6-dimethyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione) dichloride
PubChem CID159722543
Molecular FormulaC24H46Cl2N4S2
Molecular Weight525.70 g/mol
Exact Mass524.25
IUPAC Namebis(4,6-dimethyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione) dichloride
SMILESCCCN1C(=S)[NH+](CCC)C(C)=CC1C.CCCN1C(=S)[NH+](CCC)C(C)=CC1C.[Cl-].[Cl-]
InChIInChI=1S/2C12H22N2S.2ClH/c2*1-5-7-13-10(3)9-11(4)14(8-6-2)12(13)15;;/h2*9-10H,5-8H2,1-4H3;2*1H
InChIKeyVGTHPOLHMHFXDU-UHFFFAOYSA-N
XLogP-2.82
TPSA15.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.70
LogP ≤ 5-2.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
4,6,6-trimethyl-3-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)butyl]-1H-pyrimidine-2-thione
CID 10499165

Frequently Asked Questions

What is the IUPAC name of bis(4,6-dimethyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione) dichloride?
The IUPAC name of bis(4,6-dimethyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione) dichloride (CID 159722543) is bis(4,6-dimethyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione) dichloride.
What is the SMILES notation for bis(4,6-dimethyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione) dichloride?
The canonical SMILES for bis(4,6-dimethyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione) dichloride is CCCN1C(=S)[NH+](CCC)C(C)=CC1C.CCCN1C(=S)[NH+](CCC)C(C)=CC1C.[Cl-].[Cl-].
What is the InChIKey of bis(4,6-dimethyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione) dichloride?
The InChIKey is VGTHPOLHMHFXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H22N2S.2ClH/c2*1-5-7-13-10(3)9-11(4)14(8-6-2)12(13)15;;/h2*9-10H,5-8H2,1-4H3;2*1H.
What are the key properties of bis(4,6-dimethyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione) dichloride?
bis(4,6-dimethyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione) dichloride has a molecular weight of 525.70 g/mol, XLogP of -2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,6-dimethyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione) dichloride is sourced from PubChem (CID 159722543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).