4,6-dimethyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride

C12H23ClN2S — CID 87882205

IUPAC4,6-dimethyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride
SMILESCCCN1C(=S)[NH+](CCC)C(C)=CC1C.[Cl-]
InChIInChI=1S/C12H22N2S.ClH/c1-5-7-13-10(3)9-11(4)14(8-6-2)12(13)15;/h9-10H,5-8H2,1-4H3;1H
InChIKeyPCSORDUGMNTAPD-UHFFFAOYSA-N
MW262.85 g/mol
LogP-1.41
Rot. Bonds4

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

4,6-dimethyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride (PubChem CID 87882205) has the molecular formula C12H23ClN2S and a molecular weight of 262.85 g/mol. Its IUPAC name is 4,6-dimethyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride.

Molecular Properties

Compound Name4,6-dimethyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride
PubChem CID87882205
Molecular FormulaC12H23ClN2S
Molecular Weight262.85 g/mol
Exact Mass262.13
IUPAC Name4,6-dimethyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride
SMILESCCCN1C(=S)[NH+](CCC)C(C)=CC1C.[Cl-]
InChIInChI=1S/C12H22N2S.ClH/c1-5-7-13-10(3)9-11(4)14(8-6-2)12(13)15;/h9-10H,5-8H2,1-4H3;1H
InChIKeyPCSORDUGMNTAPD-UHFFFAOYSA-N
XLogP-1.41
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.85
LogP ≤ 5-1.41
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

2(1H)-Pyrimidinethione, 1-butyl-3,4-dihydro-4,4,6-trimethyl-
CID 3034503
2(1H)-Pyrimidinethione, 3,4-dihydro-1-propyl-4,4,6-trimethyl-
CID 3038099
2(1H)-Pyrimidinethione, 3,4-dihydro-1-isobutyl-4,4,6-trimethyl-
CID 3038413
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
4,6-dimethyl-1,3-dipropyl-4H-pyrimidine-2-thione
CID 21953835
1,3-diethyl-4,6-dimethyl-4H-pyrimidine-2-thione
CID 87400020
1,3,4,6-Tetramethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride
CID 87882203
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
4-Methyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride
CID 87882222

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride?
The IUPAC name of 4,6-dimethyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride (CID 87882205) is 4,6-dimethyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride.
What is the SMILES notation for 4,6-dimethyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride?
The canonical SMILES for 4,6-dimethyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride is CCCN1C(=S)[NH+](CCC)C(C)=CC1C.[Cl-].
What is the InChIKey of 4,6-dimethyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride?
The InChIKey is PCSORDUGMNTAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S.ClH/c1-5-7-13-10(3)9-11(4)14(8-6-2)12(13)15;/h9-10H,5-8H2,1-4H3;1H.
What are the key properties of 4,6-dimethyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride?
4,6-dimethyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride has a molecular weight of 262.85 g/mol, XLogP of -1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride is sourced from PubChem (CID 87882205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).