3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzohydrazide

C10H13BrN2O2S — CID 102774945

IUPAC3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzohydrazide
SMILESNNC(=O)c1ccc(CSCCO)c(Br)c1
InChIInChI=1S/C10H13BrN2O2S/c11-9-5-7(10(15)13-12)1-2-8(9)6-16-4-3-14/h1-2,5,14H,3-4,6,12H2,(H,13,15)
InChIKeyDFGGEEDSFWBBHM-UHFFFAOYSA-N
MW305.20 g/mol
LogP1.28
Rot. Bonds5

About 3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzohydrazide

3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzohydrazide (PubChem CID 102774945) has the molecular formula C10H13BrN2O2S and a molecular weight of 305.20 g/mol. Its IUPAC name is 3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzohydrazide.

Molecular Properties

Compound Name3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzohydrazide
PubChem CID102774945
Molecular FormulaC10H13BrN2O2S
Molecular Weight305.20 g/mol
Exact Mass303.99
IUPAC Name3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzohydrazide
SMILESNNC(=O)c1ccc(CSCCO)c(Br)c1
InChIInChI=1S/C10H13BrN2O2S/c11-9-5-7(10(15)13-12)1-2-8(9)6-16-4-3-14/h1-2,5,14H,3-4,6,12H2,(H,13,15)
InChIKeyDFGGEEDSFWBBHM-UHFFFAOYSA-N
XLogP1.28
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(2-hydroxyethylsulfanylmethyl)benzoic acid
CID 102765720
3-bromo-4-[(2-chlorophenyl)methylsulfanylmethyl]benzohydrazide
CID 103290684
4-[[bis(2-hydroxyethyl)amino]methyl]-3-bromobenzohydrazide
CID 102774570
4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-bromobenzohydrazide
CID 102774983
3-bromo-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 102774932
3-bromo-4-(butan-2-yloxymethyl)benzohydrazide
CID 102774399
5-(2-hydroxyethylsulfanylmethyl)furan-3-carbohydrazide
CID 63580672
4-(azepan-1-ylmethyl)-3-bromobenzohydrazide
CID 102774488
4-(azocan-1-ylmethyl)-3-bromobenzohydrazide
CID 102774506
3-bromo-4-[(4-bromophenoxy)methyl]benzohydrazide
CID 102774300
3-bromo-4-(phenoxymethyl)benzohydrazide
CID 102774318
methyl 3-bromo-4-(2-methylsulfonylethylsulfanylmethyl)benzoate
CID 102765821

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzohydrazide?
The IUPAC name of 3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzohydrazide (CID 102774945) is 3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzohydrazide.
What is the SMILES notation for 3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzohydrazide?
The canonical SMILES for 3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzohydrazide is NNC(=O)c1ccc(CSCCO)c(Br)c1.
What is the InChIKey of 3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzohydrazide?
The InChIKey is DFGGEEDSFWBBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2S/c11-9-5-7(10(15)13-12)1-2-8(9)6-16-4-3-14/h1-2,5,14H,3-4,6,12H2,(H,13,15).
What are the key properties of 3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzohydrazide?
3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzohydrazide has a molecular weight of 305.20 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzohydrazide is sourced from PubChem (CID 102774945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).