N'-[2-(1H-benzimidazol-2-ylsulfanyl)propanoyl]-4-bromobenzohydrazide

C17H15BrN4O2S — CID 15783145

IUPACN'-[2-(1H-benzimidazol-2-ylsulfanyl)propanoyl]-4-bromobenzohydrazide
SMILESCC(Sc1nc2ccccc2[nH]1)C(=O)NNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H15BrN4O2S/c1-10(25-17-19-13-4-2-3-5-14(13)20-17)15(23)21-22-16(24)11-6-8-12(18)9-7-11/h2-10H,1H3,(H,19,20)(H,21,23)(H,22,24)
InChIKeyMVXDYMJVBWBPTQ-UHFFFAOYSA-N
MW419.30 g/mol
LogP3.27
Rot. Bonds4

About N'-[2-(1H-benzimidazol-2-ylsulfanyl)propanoyl]-4-bromobenzohydrazide

N'-[2-(1H-benzimidazol-2-ylsulfanyl)propanoyl]-4-bromobenzohydrazide (PubChem CID 15783145) has the molecular formula C17H15BrN4O2S and a molecular weight of 419.30 g/mol. Its IUPAC name is N'-[2-(1H-benzimidazol-2-ylsulfanyl)propanoyl]-4-bromobenzohydrazide.

Molecular Properties

Compound NameN'-[2-(1H-benzimidazol-2-ylsulfanyl)propanoyl]-4-bromobenzohydrazide
PubChem CID15783145
Molecular FormulaC17H15BrN4O2S
Molecular Weight419.30 g/mol
Exact Mass418.01
IUPAC NameN'-[2-(1H-benzimidazol-2-ylsulfanyl)propanoyl]-4-bromobenzohydrazide
SMILESCC(Sc1nc2ccccc2[nH]1)C(=O)NNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H15BrN4O2S/c1-10(25-17-19-13-4-2-3-5-14(13)20-17)15(23)21-22-16(24)11-6-8-12(18)9-7-11/h2-10H,1H3,(H,19,20)(H,21,23)(H,22,24)
InChIKeyMVXDYMJVBWBPTQ-UHFFFAOYSA-N
XLogP3.27
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2R)-2-(1H-benzimidazol-2-ylsulfanyl)propanoyl]benzohydrazide
CID 40520069
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-bromophenyl)propanamide
CID 7756095
2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 591299
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)propanamide
CID 40665072
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopentylpropanamide
CID 2627561
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-methylphenyl)propanamide
CID 7756114
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-methylphenyl)methylideneamino]propanamide
CID 89308108
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-propan-2-ylphenyl)propanamide
CID 7756121
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 23886514
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methoxyphenyl)propanamide
CID 40664669
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2,3-dimethylphenyl)propanamide
CID 42270862
2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)propanamide
CID 6500981

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1H-benzimidazol-2-ylsulfanyl)propanoyl]-4-bromobenzohydrazide?
The IUPAC name of N'-[2-(1H-benzimidazol-2-ylsulfanyl)propanoyl]-4-bromobenzohydrazide (CID 15783145) is N'-[2-(1H-benzimidazol-2-ylsulfanyl)propanoyl]-4-bromobenzohydrazide.
What is the SMILES notation for N'-[2-(1H-benzimidazol-2-ylsulfanyl)propanoyl]-4-bromobenzohydrazide?
The canonical SMILES for N'-[2-(1H-benzimidazol-2-ylsulfanyl)propanoyl]-4-bromobenzohydrazide is CC(Sc1nc2ccccc2[nH]1)C(=O)NNC(=O)c1ccc(Br)cc1.
What is the InChIKey of N'-[2-(1H-benzimidazol-2-ylsulfanyl)propanoyl]-4-bromobenzohydrazide?
The InChIKey is MVXDYMJVBWBPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O2S/c1-10(25-17-19-13-4-2-3-5-14(13)20-17)15(23)21-22-16(24)11-6-8-12(18)9-7-11/h2-10H,1H3,(H,19,20)(H,21,23)(H,22,24).
What are the key properties of N'-[2-(1H-benzimidazol-2-ylsulfanyl)propanoyl]-4-bromobenzohydrazide?
N'-[2-(1H-benzimidazol-2-ylsulfanyl)propanoyl]-4-bromobenzohydrazide has a molecular weight of 419.30 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1H-benzimidazol-2-ylsulfanyl)propanoyl]-4-bromobenzohydrazide is sourced from PubChem (CID 15783145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).