2-bromo-N'-[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]benzohydrazide

C17H17BrN2O2S — CID 9399842

IUPAC2-bromo-N'-[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]benzohydrazide
SMILESCc1ccc(S[C@@H](C)C(=O)NNC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C17H17BrN2O2S/c1-11-7-9-13(10-8-11)23-12(2)16(21)19-20-17(22)14-5-3-4-6-15(14)18/h3-10,12H,1-2H3,(H,19,21)(H,20,22)/t12-/m0/s1
InChIKeyZOHLVTHKDHEBDS-LBPRGKRZSA-N
MW393.31 g/mol
LogP3.70
Rot. Bonds4

About 2-bromo-N'-[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]benzohydrazide

2-bromo-N'-[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]benzohydrazide (PubChem CID 9399842) has the molecular formula C17H17BrN2O2S and a molecular weight of 393.31 g/mol. Its IUPAC name is 2-bromo-N'-[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]benzohydrazide.

Molecular Properties

Compound Name2-bromo-N'-[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]benzohydrazide
PubChem CID9399842
Molecular FormulaC17H17BrN2O2S
Molecular Weight393.31 g/mol
Exact Mass392.02
IUPAC Name2-bromo-N'-[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]benzohydrazide
SMILESCc1ccc(S[C@@H](C)C(=O)NNC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C17H17BrN2O2S/c1-11-7-9-13(10-8-11)23-12(2)16(21)19-20-17(22)14-5-3-4-6-15(14)18/h3-10,12H,1-2H3,(H,19,21)(H,20,22)/t12-/m0/s1
InChIKeyZOHLVTHKDHEBDS-LBPRGKRZSA-N
XLogP3.70
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 53.70
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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Related Compounds

2-bromo-N'-[2-(4-chlorophenyl)sulfanylpropanoyl]benzohydrazide
CID 4849041
N'-[2-(4-chlorophenyl)sulfanylpropanoyl]-2-hydroxybenzohydrazide
CID 18109178
3-hydroxy-N'-[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]benzohydrazide
CID 41141971
methyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate
CID 126115619
2-bromo-N-[5-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4985892
N'-(2-bromobenzoyl)-2-methylsulfanylbenzohydrazide
CID 4807983
N-cyclopropyl-2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzamide
CID 29353062
N'-[(2S)-2-(4-fluorophenyl)sulfanylpropanoyl]benzohydrazide
CID 8952897
ethyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate
CID 126115639
(2S)-N-(4-bromophenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 126133104
2-[[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-phenylethyl)benzamide
CID 27055625
1-[(2-bromobenzoyl)amino]-3-methylurea
CID 47140225

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]benzohydrazide?
The IUPAC name of 2-bromo-N'-[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]benzohydrazide (CID 9399842) is 2-bromo-N'-[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]benzohydrazide.
What is the SMILES notation for 2-bromo-N'-[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]benzohydrazide?
The canonical SMILES for 2-bromo-N'-[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]benzohydrazide is Cc1ccc(S[C@@H](C)C(=O)NNC(=O)c2ccccc2Br)cc1.
What is the InChIKey of 2-bromo-N'-[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]benzohydrazide?
The InChIKey is ZOHLVTHKDHEBDS-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17BrN2O2S/c1-11-7-9-13(10-8-11)23-12(2)16(21)19-20-17(22)14-5-3-4-6-15(14)18/h3-10,12H,1-2H3,(H,19,21)(H,20,22)/t12-/m0/s1.
What are the key properties of 2-bromo-N'-[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]benzohydrazide?
2-bromo-N'-[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]benzohydrazide has a molecular weight of 393.31 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]benzohydrazide is sourced from PubChem (CID 9399842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).