2-[3-(4-bromophenyl)sulfanylpropyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole

C19H20BrN3S — CID 162677102

IUPAC2-[3-(4-bromophenyl)sulfanylpropyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
SMILESBrc1ccc(SCCCN2CCn3c(nc4ccccc43)C2)cc1
InChIInChI=1S/C19H20BrN3S/c20-15-6-8-16(9-7-15)24-13-3-10-22-11-12-23-18-5-2-1-4-17(18)21-19(23)14-22/h1-2,4-9H,3,10-14H2
InChIKeySEGLEOWKVFCAAN-UHFFFAOYSA-N
MW402.36 g/mol
LogP4.80
Rot. Bonds5

About 2-[3-(4-bromophenyl)sulfanylpropyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole

2-[3-(4-bromophenyl)sulfanylpropyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole (PubChem CID 162677102) has the molecular formula C19H20BrN3S and a molecular weight of 402.36 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)sulfanylpropyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)sulfanylpropyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
PubChem CID162677102
Molecular FormulaC19H20BrN3S
Molecular Weight402.36 g/mol
Exact Mass401.06
IUPAC Name2-[3-(4-bromophenyl)sulfanylpropyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
SMILESBrc1ccc(SCCCN2CCn3c(nc4ccccc43)C2)cc1
InChIInChI=1S/C19H20BrN3S/c20-15-6-8-16(9-7-15)24-13-3-10-22-11-12-23-18-5-2-1-4-17(18)21-19(23)14-22/h1-2,4-9H,3,10-14H2
InChIKeySEGLEOWKVFCAAN-UHFFFAOYSA-N
XLogP4.80
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)sulfanylpropyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole?
The IUPAC name of 2-[3-(4-bromophenyl)sulfanylpropyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole (CID 162677102) is 2-[3-(4-bromophenyl)sulfanylpropyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole.
What is the SMILES notation for 2-[3-(4-bromophenyl)sulfanylpropyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole?
The canonical SMILES for 2-[3-(4-bromophenyl)sulfanylpropyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole is Brc1ccc(SCCCN2CCn3c(nc4ccccc43)C2)cc1.
What is the InChIKey of 2-[3-(4-bromophenyl)sulfanylpropyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole?
The InChIKey is SEGLEOWKVFCAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3S/c20-15-6-8-16(9-7-15)24-13-3-10-22-11-12-23-18-5-2-1-4-17(18)21-19(23)14-22/h1-2,4-9H,3,10-14H2.
What are the key properties of 2-[3-(4-bromophenyl)sulfanylpropyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole?
2-[3-(4-bromophenyl)sulfanylpropyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole has a molecular weight of 402.36 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)sulfanylpropyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole is sourced from PubChem (CID 162677102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).