2-bromo-N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]benzohydrazide

C18H19BrN2O2S — CID 8573739

IUPAC2-bromo-N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]benzohydrazide
SMILESCc1ccc(SCCC(=O)NNC(=O)c2ccccc2Br)cc1C
InChIInChI=1S/C18H19BrN2O2S/c1-12-7-8-14(11-13(12)2)24-10-9-17(22)20-21-18(23)15-5-3-4-6-16(15)19/h3-8,11H,9-10H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyXRZSYONXUYOUEZ-UHFFFAOYSA-N
MW407.33 g/mol
LogP4.01
Rot. Bonds5

About 2-bromo-N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]benzohydrazide

2-bromo-N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]benzohydrazide (PubChem CID 8573739) has the molecular formula C18H19BrN2O2S and a molecular weight of 407.33 g/mol. Its IUPAC name is 2-bromo-N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]benzohydrazide.

Molecular Properties

Compound Name2-bromo-N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]benzohydrazide
PubChem CID8573739
Molecular FormulaC18H19BrN2O2S
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC Name2-bromo-N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]benzohydrazide
SMILESCc1ccc(SCCC(=O)NNC(=O)c2ccccc2Br)cc1C
InChIInChI=1S/C18H19BrN2O2S/c1-12-7-8-14(11-13(12)2)24-10-9-17(22)20-21-18(23)15-5-3-4-6-16(15)19/h3-8,11H,9-10H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyXRZSYONXUYOUEZ-UHFFFAOYSA-N
XLogP4.01
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]benzohydrazide?
The IUPAC name of 2-bromo-N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]benzohydrazide (CID 8573739) is 2-bromo-N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]benzohydrazide.
What is the SMILES notation for 2-bromo-N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]benzohydrazide?
The canonical SMILES for 2-bromo-N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]benzohydrazide is Cc1ccc(SCCC(=O)NNC(=O)c2ccccc2Br)cc1C.
What is the InChIKey of 2-bromo-N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]benzohydrazide?
The InChIKey is XRZSYONXUYOUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2S/c1-12-7-8-14(11-13(12)2)24-10-9-17(22)20-21-18(23)15-5-3-4-6-16(15)19/h3-8,11H,9-10H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of 2-bromo-N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]benzohydrazide?
2-bromo-N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]benzohydrazide has a molecular weight of 407.33 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]benzohydrazide is sourced from PubChem (CID 8573739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).