4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-bromobenzohydrazide

C13H13BrN4OS — CID 102774983

IUPAC4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-bromobenzohydrazide
SMILESNNC(=O)c1ccc(CSc2ccc(N)nc2)c(Br)c1
InChIInChI=1S/C13H13BrN4OS/c14-11-5-8(13(19)18-16)1-2-9(11)7-20-10-3-4-12(15)17-6-10/h1-6H,7,16H2,(H2,15,17)(H,18,19)
InChIKeyLRMOYIAVJIJBBA-UHFFFAOYSA-N
MW353.25 g/mol
LogP2.32
Rot. Bonds4

About 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-bromobenzohydrazide

4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-bromobenzohydrazide (PubChem CID 102774983) has the molecular formula C13H13BrN4OS and a molecular weight of 353.25 g/mol. Its IUPAC name is 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-bromobenzohydrazide.

Molecular Properties

Compound Name4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-bromobenzohydrazide
PubChem CID102774983
Molecular FormulaC13H13BrN4OS
Molecular Weight353.25 g/mol
Exact Mass352.00
IUPAC Name4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-bromobenzohydrazide
SMILESNNC(=O)c1ccc(CSc2ccc(N)nc2)c(Br)c1
InChIInChI=1S/C13H13BrN4OS/c14-11-5-8(13(19)18-16)1-2-9(11)7-20-10-3-4-12(15)17-6-10/h1-6H,7,16H2,(H2,15,17)(H,18,19)
InChIKeyLRMOYIAVJIJBBA-UHFFFAOYSA-N
XLogP2.32
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzohydrazide
CID 107459175
4-[(6-amino-3-pyridinyl)sulfanylmethyl]benzohydrazide
CID 63590631
3-bromo-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 102774932
2-[4-[(6-amino-3-pyridinyl)sulfanylmethyl]phenyl]acetohydrazide
CID 105352452
3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzohydrazide
CID 102774945
5-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-methylfuran-2-carbohydrazide
CID 63591336
3-[(6-amino-3-pyridinyl)sulfanyl]propanehydrazide
CID 63590449
3-bromo-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzohydrazide
CID 102774921
3-bromo-4-[(2-chlorophenyl)methylsulfanylmethyl]benzohydrazide
CID 103290684
3-[(4-aminophenyl)sulfanylmethyl]-4-fluorobenzohydrazide
CID 107459173
3-bromo-4-[(4-bromophenoxy)methyl]benzohydrazide
CID 102774300
3-bromo-4-(phenoxymethyl)benzohydrazide
CID 102774318

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-bromobenzohydrazide?
The IUPAC name of 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-bromobenzohydrazide (CID 102774983) is 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-bromobenzohydrazide.
What is the SMILES notation for 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-bromobenzohydrazide?
The canonical SMILES for 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-bromobenzohydrazide is NNC(=O)c1ccc(CSc2ccc(N)nc2)c(Br)c1.
What is the InChIKey of 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-bromobenzohydrazide?
The InChIKey is LRMOYIAVJIJBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4OS/c14-11-5-8(13(19)18-16)1-2-9(11)7-20-10-3-4-12(15)17-6-10/h1-6H,7,16H2,(H2,15,17)(H,18,19).
What are the key properties of 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-bromobenzohydrazide?
4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-bromobenzohydrazide has a molecular weight of 353.25 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-bromobenzohydrazide is sourced from PubChem (CID 102774983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).