12-(4-methylsulfanylphenyl)-2,3,5,6,12,12a-hexahydrobenzimidazolo[2,1-b]quinazolin-11-ium-1-one

C21H20N3OS+ — CID 4117632

IUPAC12-(4-methylsulfanylphenyl)-2,3,5,6,12,12a-hexahydrobenzimidazolo[2,1-b]quinazolin-11-ium-1-one
SMILESCSc1ccc(C2C3C(=O)CCC=C3Nc3[nH]c4ccccc4[n+]32)cc1
InChIInChI=1S/C21H19N3OS/c1-26-14-11-9-13(10-12-14)20-19-16(6-4-8-18(19)25)23-21-22-15-5-2-3-7-17(15)24(20)21/h2-3,5-7,9-12,19-20H,4,8H2,1H3,(H,22,23)/p+1
InChIKeyVBTOMUUQJYZCDT-UHFFFAOYSA-O
MW362.48 g/mol
LogP4.06
Rot. Bonds2

About 12-(4-methylsulfanylphenyl)-2,3,5,6,12,12a-hexahydrobenzimidazolo[2,1-b]quinazolin-11-ium-1-one

12-(4-methylsulfanylphenyl)-2,3,5,6,12,12a-hexahydrobenzimidazolo[2,1-b]quinazolin-11-ium-1-one (PubChem CID 4117632) has the molecular formula C21H20N3OS+ and a molecular weight of 362.48 g/mol. Its IUPAC name is 12-(4-methylsulfanylphenyl)-2,3,5,6,12,12a-hexahydrobenzimidazolo[2,1-b]quinazolin-11-ium-1-one.

Molecular Properties

Compound Name12-(4-methylsulfanylphenyl)-2,3,5,6,12,12a-hexahydrobenzimidazolo[2,1-b]quinazolin-11-ium-1-one
PubChem CID4117632
Molecular FormulaC21H20N3OS+
Molecular Weight362.48 g/mol
Exact Mass362.13
IUPAC Name12-(4-methylsulfanylphenyl)-2,3,5,6,12,12a-hexahydrobenzimidazolo[2,1-b]quinazolin-11-ium-1-one
SMILESCSc1ccc(C2C3C(=O)CCC=C3Nc3[nH]c4ccccc4[n+]32)cc1
InChIInChI=1S/C21H19N3OS/c1-26-14-11-9-13(10-12-14)20-19-16(6-4-8-18(19)25)23-21-22-15-5-2-3-7-17(15)24(20)21/h2-3,5-7,9-12,19-20H,4,8H2,1H3,(H,22,23)/p+1
InChIKeyVBTOMUUQJYZCDT-UHFFFAOYSA-O
XLogP4.06
TPSA48.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-(4-methylsulfanylphenyl)-2,3,5,6,12,12a-hexahydrobenzimidazolo[2,1-b]quinazolin-11-ium-1-one?
The IUPAC name of 12-(4-methylsulfanylphenyl)-2,3,5,6,12,12a-hexahydrobenzimidazolo[2,1-b]quinazolin-11-ium-1-one (CID 4117632) is 12-(4-methylsulfanylphenyl)-2,3,5,6,12,12a-hexahydrobenzimidazolo[2,1-b]quinazolin-11-ium-1-one.
What is the SMILES notation for 12-(4-methylsulfanylphenyl)-2,3,5,6,12,12a-hexahydrobenzimidazolo[2,1-b]quinazolin-11-ium-1-one?
The canonical SMILES for 12-(4-methylsulfanylphenyl)-2,3,5,6,12,12a-hexahydrobenzimidazolo[2,1-b]quinazolin-11-ium-1-one is CSc1ccc(C2C3C(=O)CCC=C3Nc3[nH]c4ccccc4[n+]32)cc1.
What is the InChIKey of 12-(4-methylsulfanylphenyl)-2,3,5,6,12,12a-hexahydrobenzimidazolo[2,1-b]quinazolin-11-ium-1-one?
The InChIKey is VBTOMUUQJYZCDT-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19N3OS/c1-26-14-11-9-13(10-12-14)20-19-16(6-4-8-18(19)25)23-21-22-15-5-2-3-7-17(15)24(20)21/h2-3,5-7,9-12,19-20H,4,8H2,1H3,(H,22,23)/p+1.
What are the key properties of 12-(4-methylsulfanylphenyl)-2,3,5,6,12,12a-hexahydrobenzimidazolo[2,1-b]quinazolin-11-ium-1-one?
12-(4-methylsulfanylphenyl)-2,3,5,6,12,12a-hexahydrobenzimidazolo[2,1-b]quinazolin-11-ium-1-one has a molecular weight of 362.48 g/mol, XLogP of 4.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-methylsulfanylphenyl)-2,3,5,6,12,12a-hexahydrobenzimidazolo[2,1-b]quinazolin-11-ium-1-one is sourced from PubChem (CID 4117632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).