3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]benzohydrazide

C13H18BrN3OS — CID 102774702

IUPAC3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]benzohydrazide
SMILESCC1CSCCN1Cc1ccc(C(=O)NN)cc1Br
InChIInChI=1S/C13H18BrN3OS/c1-9-8-19-5-4-17(9)7-11-3-2-10(6-12(11)14)13(18)16-15/h2-3,6,9H,4-5,7-8,15H2,1H3,(H,16,18)
InChIKeyLBQIEDHYFMLYAH-UHFFFAOYSA-N
MW344.28 g/mol
LogP1.99
Rot. Bonds3

About 3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]benzohydrazide

3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]benzohydrazide (PubChem CID 102774702) has the molecular formula C13H18BrN3OS and a molecular weight of 344.28 g/mol. Its IUPAC name is 3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]benzohydrazide.

Molecular Properties

Compound Name3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]benzohydrazide
PubChem CID102774702
Molecular FormulaC13H18BrN3OS
Molecular Weight344.28 g/mol
Exact Mass343.04
IUPAC Name3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]benzohydrazide
SMILESCC1CSCCN1Cc1ccc(C(=O)NN)cc1Br
InChIInChI=1S/C13H18BrN3OS/c1-9-8-19-5-4-17(9)7-11-3-2-10(6-12(11)14)13(18)16-15/h2-3,6,9H,4-5,7-8,15H2,1H3,(H,16,18)
InChIKeyLBQIEDHYFMLYAH-UHFFFAOYSA-N
XLogP1.99
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzohydrazide
CID 102774778
4-(azepan-1-ylmethyl)-3-bromobenzohydrazide
CID 102774488
4-(azocan-1-ylmethyl)-3-bromobenzohydrazide
CID 102774506
3-bromo-4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]benzohydrazide
CID 102774742
3-bromo-4-[(4-propylpiperidin-1-yl)methyl]benzohydrazide
CID 102774559
4-[[2-bromo-4-(hydrazinecarbonyl)phenyl]methyl]morpholine-3-carboxamide
CID 102774750
N-[[3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine
CID 102771218
3-bromo-4-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzohydrazide
CID 102774826
3-bromo-4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzohydrazide
CID 102774583
3-bromo-4-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzohydrazide
CID 102774701
3-bromo-4-[(2-oxopiperidin-1-yl)methyl]benzohydrazide
CID 102774809
3-[(2,3-dimethylthiomorpholin-4-yl)methyl]-4-fluorobenzohydrazide
CID 107458745

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]benzohydrazide?
The IUPAC name of 3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]benzohydrazide (CID 102774702) is 3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]benzohydrazide.
What is the SMILES notation for 3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]benzohydrazide?
The canonical SMILES for 3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]benzohydrazide is CC1CSCCN1Cc1ccc(C(=O)NN)cc1Br.
What is the InChIKey of 3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]benzohydrazide?
The InChIKey is LBQIEDHYFMLYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3OS/c1-9-8-19-5-4-17(9)7-11-3-2-10(6-12(11)14)13(18)16-15/h2-3,6,9H,4-5,7-8,15H2,1H3,(H,16,18).
What are the key properties of 3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]benzohydrazide?
3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]benzohydrazide has a molecular weight of 344.28 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]benzohydrazide is sourced from PubChem (CID 102774702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).