2-[(4-methylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride

C12H17ClN2S — CID 2806600

IUPAC2-[(4-methylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride
SMILESCc1ccc(CSC2=[NH+]CCCN2)cc1.[Cl-]
InChIInChI=1S/C12H16N2S.ClH/c1-10-3-5-11(6-4-10)9-15-12-13-7-2-8-14-12;/h3-6H,2,7-9H2,1H3,(H,13,14);1H
InChIKeyJQSFRKSHNDFUCK-UHFFFAOYSA-N
MW256.80 g/mol
LogP-2.34
Rot. Bonds2

About 2-[(4-methylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride

2-[(4-methylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride (PubChem CID 2806600) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride
PubChem CID2806600
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride
SMILESCc1ccc(CSC2=[NH+]CCCN2)cc1.[Cl-]
InChIInChI=1S/C12H16N2S.ClH/c1-10-3-5-11(6-4-10)9-15-12-13-7-2-8-14-12;/h3-6H,2,7-9H2,1H3,(H,13,14);1H
InChIKeyJQSFRKSHNDFUCK-UHFFFAOYSA-N
XLogP-2.34
TPSA26.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 5-2.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride (CID 2806600) is 2-[(4-methylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride is Cc1ccc(CSC2=[NH+]CCCN2)cc1.[Cl-].
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride?
The InChIKey is JQSFRKSHNDFUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S.ClH/c1-10-3-5-11(6-4-10)9-15-12-13-7-2-8-14-12;/h3-6H,2,7-9H2,1H3,(H,13,14);1H.
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride?
2-[(4-methylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride has a molecular weight of 256.80 g/mol, XLogP of -2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride is sourced from PubChem (CID 2806600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).