2-[(2,4-dimethylphenyl)methylsulfanyl]-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one

C23H26N2OS2 — CID 23908662

IUPAC2-[(2,4-dimethylphenyl)methylsulfanyl]-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one
SMILESC=C(C)Cn1c(SCc2ccc(C)cc2C)nc2c(=O)c3c(sc21)CCCC3
InChIInChI=1S/C23H26N2OS2/c1-14(2)12-25-22-20(21(26)18-7-5-6-8-19(18)28-22)24-23(25)27-13-17-10-9-15(3)11-16(17)4/h9-11H,1,5-8,12-13H2,2-4H3
InChIKeyMRKXSKJNQJDMIH-UHFFFAOYSA-N
MW410.61 g/mol
LogP5.82
Rot. Bonds5

About 2-[(2,4-dimethylphenyl)methylsulfanyl]-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one

2-[(2,4-dimethylphenyl)methylsulfanyl]-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one (PubChem CID 23908662) has the molecular formula C23H26N2OS2 and a molecular weight of 410.61 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenyl)methylsulfanyl]-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one.

Molecular Properties

Compound Name2-[(2,4-dimethylphenyl)methylsulfanyl]-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one
PubChem CID23908662
Molecular FormulaC23H26N2OS2
Molecular Weight410.61 g/mol
Exact Mass410.15
IUPAC Name2-[(2,4-dimethylphenyl)methylsulfanyl]-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one
SMILESC=C(C)Cn1c(SCc2ccc(C)cc2C)nc2c(=O)c3c(sc21)CCCC3
InChIInChI=1S/C23H26N2OS2/c1-14(2)12-25-22-20(21(26)18-7-5-6-8-19(18)28-22)24-23(25)27-13-17-10-9-15(3)11-16(17)4/h9-11H,1,5-8,12-13H2,2-4H3
InChIKeyMRKXSKJNQJDMIH-UHFFFAOYSA-N
XLogP5.82
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.61
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylphenyl)methylsulfanyl]-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one?
The IUPAC name of 2-[(2,4-dimethylphenyl)methylsulfanyl]-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one (CID 23908662) is 2-[(2,4-dimethylphenyl)methylsulfanyl]-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one.
What is the SMILES notation for 2-[(2,4-dimethylphenyl)methylsulfanyl]-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one?
The canonical SMILES for 2-[(2,4-dimethylphenyl)methylsulfanyl]-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one is C=C(C)Cn1c(SCc2ccc(C)cc2C)nc2c(=O)c3c(sc21)CCCC3.
What is the InChIKey of 2-[(2,4-dimethylphenyl)methylsulfanyl]-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one?
The InChIKey is MRKXSKJNQJDMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2OS2/c1-14(2)12-25-22-20(21(26)18-7-5-6-8-19(18)28-22)24-23(25)27-13-17-10-9-15(3)11-16(17)4/h9-11H,1,5-8,12-13H2,2-4H3.
What are the key properties of 2-[(2,4-dimethylphenyl)methylsulfanyl]-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one?
2-[(2,4-dimethylphenyl)methylsulfanyl]-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one has a molecular weight of 410.61 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenyl)methylsulfanyl]-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one is sourced from PubChem (CID 23908662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).