2-bromo-N-(2-morpholin-4-ylethylcarbamothioyl)benzamide

C14H18BrN3O2S — CID 1324089

IUPAC2-bromo-N-(2-morpholin-4-ylethylcarbamothioyl)benzamide
SMILESO=C(NC(=S)NCCN1CCOCC1)c1ccccc1Br
InChIInChI=1S/C14H18BrN3O2S/c15-12-4-2-1-3-11(12)13(19)17-14(21)16-5-6-18-7-9-20-10-8-18/h1-4H,5-10H2,(H2,16,17,19,21)
InChIKeyFZBHPWNVHCFGPI-UHFFFAOYSA-N
MW372.29 g/mol
LogP1.39
Rot. Bonds4

About 2-bromo-N-(2-morpholin-4-ylethylcarbamothioyl)benzamide

2-bromo-N-(2-morpholin-4-ylethylcarbamothioyl)benzamide (PubChem CID 1324089) has the molecular formula C14H18BrN3O2S and a molecular weight of 372.29 g/mol. Its IUPAC name is 2-bromo-N-(2-morpholin-4-ylethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(2-morpholin-4-ylethylcarbamothioyl)benzamide
PubChem CID1324089
Molecular FormulaC14H18BrN3O2S
Molecular Weight372.29 g/mol
Exact Mass371.03
IUPAC Name2-bromo-N-(2-morpholin-4-ylethylcarbamothioyl)benzamide
SMILESO=C(NC(=S)NCCN1CCOCC1)c1ccccc1Br
InChIInChI=1S/C14H18BrN3O2S/c15-12-4-2-1-3-11(12)13(19)17-14(21)16-5-6-18-7-9-20-10-8-18/h1-4H,5-10H2,(H2,16,17,19,21)
InChIKeyFZBHPWNVHCFGPI-UHFFFAOYSA-N
XLogP1.39
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-bromo-N-(2-morpholin-4-ylethylcarbamothioyl)benzamide?
The IUPAC name of 2-bromo-N-(2-morpholin-4-ylethylcarbamothioyl)benzamide (CID 1324089) is 2-bromo-N-(2-morpholin-4-ylethylcarbamothioyl)benzamide.
What is the SMILES notation for 2-bromo-N-(2-morpholin-4-ylethylcarbamothioyl)benzamide?
The canonical SMILES for 2-bromo-N-(2-morpholin-4-ylethylcarbamothioyl)benzamide is O=C(NC(=S)NCCN1CCOCC1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-(2-morpholin-4-ylethylcarbamothioyl)benzamide?
The InChIKey is FZBHPWNVHCFGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2S/c15-12-4-2-1-3-11(12)13(19)17-14(21)16-5-6-18-7-9-20-10-8-18/h1-4H,5-10H2,(H2,16,17,19,21).
What are the key properties of 2-bromo-N-(2-morpholin-4-ylethylcarbamothioyl)benzamide?
2-bromo-N-(2-morpholin-4-ylethylcarbamothioyl)benzamide has a molecular weight of 372.29 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-morpholin-4-ylethylcarbamothioyl)benzamide is sourced from PubChem (CID 1324089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).