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

C11H21ClN2S — CID 87882222

IUPAC4-methyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride
SMILESCCCN1C(=S)[NH+](CCC)C=CC1C.[Cl-]
InChIInChI=1S/C11H20N2S.ClH/c1-4-7-12-9-6-10(3)13(8-5-2)11(12)14;/h6,9-10H,4-5,7-8H2,1-3H3;1H
InChIKeyFLHMGSPXHKZXNV-UHFFFAOYSA-N
MW248.82 g/mol
LogP-1.80
Rot. Bonds4

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

4-methyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride (PubChem CID 87882222) has the molecular formula C11H21ClN2S and a molecular weight of 248.82 g/mol. Its IUPAC name is 4-methyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride.

Molecular Properties

Compound Name4-methyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride
PubChem CID87882222
Molecular FormulaC11H21ClN2S
Molecular Weight248.82 g/mol
Exact Mass248.11
IUPAC Name4-methyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride
SMILESCCCN1C(=S)[NH+](CCC)C=CC1C.[Cl-]
InChIInChI=1S/C11H20N2S.ClH/c1-4-7-12-9-6-10(3)13(8-5-2)11(12)14;/h6,9-10H,4-5,7-8H2,1-3H3;1H
InChIKeyFLHMGSPXHKZXNV-UHFFFAOYSA-N
XLogP-1.80
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.82
LogP ≤ 5-1.80
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

3,6-Dimethyl-1,6-dihydropyrimidine-2-thione
CID 13351388
1-Isopropyl-3,4-dihydropyrimidine-2(1H)-thione
CID 21222590
4-methyl-1,3-dipropyl-4H-pyrimidine-2-thione
CID 21953816
1,3,4-Trimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride
CID 87882202
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
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
Hydrogen sulfate;4-methyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione
CID 145786661
4-Amino-3,4-dimethyl-1-propan-2-ylpyrimidine-2-thione
CID 163924537
1,3-diethyl-4-methyl-4H-pyrimidine-2-thione;hydrochloride
CID 173182837

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride?
The IUPAC name of 4-methyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride (CID 87882222) is 4-methyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride.
What is the SMILES notation for 4-methyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride?
The canonical SMILES for 4-methyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride is CCCN1C(=S)[NH+](CCC)C=CC1C.[Cl-].
What is the InChIKey of 4-methyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride?
The InChIKey is FLHMGSPXHKZXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S.ClH/c1-4-7-12-9-6-10(3)13(8-5-2)11(12)14;/h6,9-10H,4-5,7-8H2,1-3H3;1H.
What are the key properties of 4-methyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride?
4-methyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride has a molecular weight of 248.82 g/mol, XLogP of -1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride is sourced from PubChem (CID 87882222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).