2-[(4-methylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride

C12H17ClN2S — CID 75358330

IUPAC2-[(4-methylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride
SMILESCc1ccc(CSC2=NCCCN2)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
LogP3.00
Rot. Bonds2

About 2-[(4-methylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride

2-[(4-methylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride (PubChem CID 75358330) 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-tetrahydropyrimidine;hydrochloride.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride
PubChem CID75358330
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride
SMILESCc1ccc(CSC2=NCCCN2)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
XLogP3.00
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride (CID 75358330) is 2-[(4-methylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride is Cc1ccc(CSC2=NCCCN2)cc1.Cl.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride?
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-tetrahydropyrimidine;hydrochloride?
2-[(4-methylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride has a molecular weight of 256.80 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride is sourced from PubChem (CID 75358330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).