2-(4-methylsulfanylphenyl)-2,3-dihydro-1H-perimidine

C18H16N2S — CID 668466

IUPAC2-(4-methylsulfanylphenyl)-2,3-dihydro-1H-perimidine
SMILESCSc1ccc(C2Nc3cccc4cccc(c34)N2)cc1
InChIInChI=1S/C18H16N2S/c1-21-14-10-8-13(9-11-14)18-19-15-6-2-4-12-5-3-7-16(20-18)17(12)15/h2-11,18-20H,1H3
InChIKeyZGSXAZRGUJZVBY-UHFFFAOYSA-N
MW292.41 g/mol
LogP5.10
Rot. Bonds2

About 2-(4-methylsulfanylphenyl)-2,3-dihydro-1H-perimidine

2-(4-methylsulfanylphenyl)-2,3-dihydro-1H-perimidine (PubChem CID 668466) has the molecular formula C18H16N2S and a molecular weight of 292.41 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)-2,3-dihydro-1H-perimidine.

Molecular Properties

Compound Name2-(4-methylsulfanylphenyl)-2,3-dihydro-1H-perimidine
PubChem CID668466
Molecular FormulaC18H16N2S
Molecular Weight292.41 g/mol
Exact Mass292.10
IUPAC Name2-(4-methylsulfanylphenyl)-2,3-dihydro-1H-perimidine
SMILESCSc1ccc(C2Nc3cccc4cccc(c34)N2)cc1
InChIInChI=1S/C18H16N2S/c1-21-14-10-8-13(9-11-14)18-19-15-6-2-4-12-5-3-7-16(20-18)17(12)15/h2-11,18-20H,1H3
InChIKeyZGSXAZRGUJZVBY-UHFFFAOYSA-N
XLogP5.10
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.41
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}

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Related Compounds

2-p-Tolyl-2,3-dihydro-1H-perimidine
CID 727034
2-(3-methylphenyl)-2,3-dihydro-1H-perimidine
CID 761639
2-(4-fluorophenyl)-2,3-dihydro-1H-perimidine
CID 255084
4-(2,3-dihydro-1H-perimidin-2-yl)-N,N-dimethylaniline
CID 256660
2-(5-methyl-2-thienyl)-2,3-dihydro-1H-perimidine
CID 761629
Spiro[cyclohexane-1,2'(3'H)-[1H]perimidine]
CID 797247
4-(2,3-dihydro-1H-perimidin-2-yl)-N,N-diethylaniline
CID 2054978
2-Thiophen-2-yl-2,3-dihydro-1H-perimidine
CID 257242
2-Phenyl-2,3-dihydro-1H-perimidine
CID 760601
2-(2-fluorophenyl)-2,3-dihydro-1H-perimidine
CID 760599
3-(12H-benzo[a]phenothiazin-12-yl)-N,N-dimethyl-1-propanamine
CID 227345
1,3-dimethyl-2-(2-thienyl)-2,3-dihydro-1H-perimidine
CID 830671

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylphenyl)-2,3-dihydro-1H-perimidine?
The IUPAC name of 2-(4-methylsulfanylphenyl)-2,3-dihydro-1H-perimidine (CID 668466) is 2-(4-methylsulfanylphenyl)-2,3-dihydro-1H-perimidine.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)-2,3-dihydro-1H-perimidine?
The canonical SMILES for 2-(4-methylsulfanylphenyl)-2,3-dihydro-1H-perimidine is CSc1ccc(C2Nc3cccc4cccc(c34)N2)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenyl)-2,3-dihydro-1H-perimidine?
The InChIKey is ZGSXAZRGUJZVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2S/c1-21-14-10-8-13(9-11-14)18-19-15-6-2-4-12-5-3-7-16(20-18)17(12)15/h2-11,18-20H,1H3.
What are the key properties of 2-(4-methylsulfanylphenyl)-2,3-dihydro-1H-perimidine?
2-(4-methylsulfanylphenyl)-2,3-dihydro-1H-perimidine has a molecular weight of 292.41 g/mol, XLogP of 5.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenyl)-2,3-dihydro-1H-perimidine is sourced from PubChem (CID 668466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).