3-bromo-4-[(2-chlorophenyl)methylsulfanylmethyl]benzohydrazide

C15H14BrClN2OS — CID 103290684

IUPAC3-bromo-4-[(2-chlorophenyl)methylsulfanylmethyl]benzohydrazide
SMILESNNC(=O)c1ccc(CSCc2ccccc2Cl)c(Br)c1
InChIInChI=1S/C15H14BrClN2OS/c16-13-7-10(15(20)19-18)5-6-11(13)8-21-9-12-3-1-2-4-14(12)17/h1-7H,8-9,18H2,(H,19,20)
InChIKeyPXIOIYXEBYCRHQ-UHFFFAOYSA-N
MW385.71 g/mol
LogP4.14
Rot. Bonds5

About 3-bromo-4-[(2-chlorophenyl)methylsulfanylmethyl]benzohydrazide

3-bromo-4-[(2-chlorophenyl)methylsulfanylmethyl]benzohydrazide (PubChem CID 103290684) has the molecular formula C15H14BrClN2OS and a molecular weight of 385.71 g/mol. Its IUPAC name is 3-bromo-4-[(2-chlorophenyl)methylsulfanylmethyl]benzohydrazide.

Molecular Properties

Compound Name3-bromo-4-[(2-chlorophenyl)methylsulfanylmethyl]benzohydrazide
PubChem CID103290684
Molecular FormulaC15H14BrClN2OS
Molecular Weight385.71 g/mol
Exact Mass383.97
IUPAC Name3-bromo-4-[(2-chlorophenyl)methylsulfanylmethyl]benzohydrazide
SMILESNNC(=O)c1ccc(CSCc2ccccc2Cl)c(Br)c1
InChIInChI=1S/C15H14BrClN2OS/c16-13-7-10(15(20)19-18)5-6-11(13)8-21-9-12-3-1-2-4-14(12)17/h1-7H,8-9,18H2,(H,19,20)
InChIKeyPXIOIYXEBYCRHQ-UHFFFAOYSA-N
XLogP4.14
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.71
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-[(2-chlorophenyl)methylsulfanylmethyl]benzohydrazide
CID 103290660
3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzohydrazide
CID 102774945
3-amino-4-[(2-chlorophenyl)methylsulfanylmethyl]benzamide
CID 103288323
3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]benzohydrazide
CID 91685973
3-bromo-4-(phenoxymethyl)benzohydrazide
CID 102774318
2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 958774
4-(azepan-1-ylmethyl)-3-bromobenzohydrazide
CID 102774488
4-(azocan-1-ylmethyl)-3-bromobenzohydrazide
CID 102774506
4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-bromobenzohydrazide
CID 102774983
S-[(2-chlorophenyl)methyl] carbamothioate
CID 174461551
4-[(2-chlorophenyl)methoxy]-3-iodobenzohydrazide
CID 91682062
4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzamide
CID 2742022

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-chlorophenyl)methylsulfanylmethyl]benzohydrazide?
The IUPAC name of 3-bromo-4-[(2-chlorophenyl)methylsulfanylmethyl]benzohydrazide (CID 103290684) is 3-bromo-4-[(2-chlorophenyl)methylsulfanylmethyl]benzohydrazide.
What is the SMILES notation for 3-bromo-4-[(2-chlorophenyl)methylsulfanylmethyl]benzohydrazide?
The canonical SMILES for 3-bromo-4-[(2-chlorophenyl)methylsulfanylmethyl]benzohydrazide is NNC(=O)c1ccc(CSCc2ccccc2Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(2-chlorophenyl)methylsulfanylmethyl]benzohydrazide?
The InChIKey is PXIOIYXEBYCRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN2OS/c16-13-7-10(15(20)19-18)5-6-11(13)8-21-9-12-3-1-2-4-14(12)17/h1-7H,8-9,18H2,(H,19,20).
What are the key properties of 3-bromo-4-[(2-chlorophenyl)methylsulfanylmethyl]benzohydrazide?
3-bromo-4-[(2-chlorophenyl)methylsulfanylmethyl]benzohydrazide has a molecular weight of 385.71 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-chlorophenyl)methylsulfanylmethyl]benzohydrazide is sourced from PubChem (CID 103290684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).