1-(4-bromophenyl)-2-[2-(morpholine-4-carbothioyl)benzimidazol-1-yl]ethanone

C20H18BrN3O2S — CID 71605595

IUPAC1-(4-bromophenyl)-2-[2-(morpholine-4-carbothioyl)benzimidazol-1-yl]ethanone
SMILESO=C(Cn1c(C(=S)N2CCOCC2)nc2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C20H18BrN3O2S/c21-15-7-5-14(6-8-15)18(25)13-24-17-4-2-1-3-16(17)22-19(24)20(27)23-9-11-26-12-10-23/h1-8H,9-13H2
InChIKeyBTCPKTURSFZFBL-UHFFFAOYSA-N
MW444.35 g/mol
LogP3.69
Rot. Bonds4

About 1-(4-bromophenyl)-2-[2-(morpholine-4-carbothioyl)benzimidazol-1-yl]ethanone

1-(4-bromophenyl)-2-[2-(morpholine-4-carbothioyl)benzimidazol-1-yl]ethanone (PubChem CID 71605595) has the molecular formula C20H18BrN3O2S and a molecular weight of 444.35 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[2-(morpholine-4-carbothioyl)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[2-(morpholine-4-carbothioyl)benzimidazol-1-yl]ethanone
PubChem CID71605595
Molecular FormulaC20H18BrN3O2S
Molecular Weight444.35 g/mol
Exact Mass443.03
IUPAC Name1-(4-bromophenyl)-2-[2-(morpholine-4-carbothioyl)benzimidazol-1-yl]ethanone
SMILESO=C(Cn1c(C(=S)N2CCOCC2)nc2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C20H18BrN3O2S/c21-15-7-5-14(6-8-15)18(25)13-24-17-4-2-1-3-16(17)22-19(24)20(27)23-9-11-26-12-10-23/h1-8H,9-13H2
InChIKeyBTCPKTURSFZFBL-UHFFFAOYSA-N
XLogP3.69
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[2-(morpholine-4-carbothioyl)benzimidazol-1-yl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[2-(morpholine-4-carbothioyl)benzimidazol-1-yl]ethanone (CID 71605595) is 1-(4-bromophenyl)-2-[2-(morpholine-4-carbothioyl)benzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[2-(morpholine-4-carbothioyl)benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[2-(morpholine-4-carbothioyl)benzimidazol-1-yl]ethanone is O=C(Cn1c(C(=S)N2CCOCC2)nc2ccccc21)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[2-(morpholine-4-carbothioyl)benzimidazol-1-yl]ethanone?
The InChIKey is BTCPKTURSFZFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O2S/c21-15-7-5-14(6-8-15)18(25)13-24-17-4-2-1-3-16(17)22-19(24)20(27)23-9-11-26-12-10-23/h1-8H,9-13H2.
What are the key properties of 1-(4-bromophenyl)-2-[2-(morpholine-4-carbothioyl)benzimidazol-1-yl]ethanone?
1-(4-bromophenyl)-2-[2-(morpholine-4-carbothioyl)benzimidazol-1-yl]ethanone has a molecular weight of 444.35 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[2-(morpholine-4-carbothioyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 71605595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).