6-[(4-nitrophenyl)sulfanylmethyl]pyridine-2-carbohydrazide

C13H12N4O3S — CID 106909631

IUPAC6-[(4-nitrophenyl)sulfanylmethyl]pyridine-2-carbohydrazide
SMILESNNC(=O)c1cccc(CSc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H12N4O3S/c14-16-13(18)12-3-1-2-9(15-12)8-21-11-6-4-10(5-7-11)17(19)20/h1-7H,8,14H2,(H,16,18)
InChIKeyNTMDZQVJZNFZBK-UHFFFAOYSA-N
MW304.33 g/mol
LogP1.89
Rot. Bonds5

About 6-[(4-nitrophenyl)sulfanylmethyl]pyridine-2-carbohydrazide

6-[(4-nitrophenyl)sulfanylmethyl]pyridine-2-carbohydrazide (PubChem CID 106909631) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is 6-[(4-nitrophenyl)sulfanylmethyl]pyridine-2-carbohydrazide.

Molecular Properties

Compound Name6-[(4-nitrophenyl)sulfanylmethyl]pyridine-2-carbohydrazide
PubChem CID106909631
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC Name6-[(4-nitrophenyl)sulfanylmethyl]pyridine-2-carbohydrazide
SMILESNNC(=O)c1cccc(CSc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H12N4O3S/c14-16-13(18)12-3-1-2-9(15-12)8-21-11-6-4-10(5-7-11)17(19)20/h1-7H,8,14H2,(H,16,18)
InChIKeyNTMDZQVJZNFZBK-UHFFFAOYSA-N
XLogP1.89
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-nitrophenyl)sulfanylmethyl]pyridin-2-amine
CID 79239480
6-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]pyridine-2-carbohydrazide
CID 106909697
1-[2-(4-nitrophenyl)sulfanylethyl]triazole-4-carbohydrazide
CID 63581959
[2-[(4-nitrophenyl)sulfanylmethyl]-4-pyridinyl]hydrazine
CID 79259218
6-[(2-amino-5-methoxyphenyl)sulfanylmethyl]pyridine-2-carbohydrazide
CID 106909719
6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carbohydrazide
CID 106909736
5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carbohydrazide
CID 80733625
6-(oxetan-3-ylsulfanylmethyl)pyridine-2-carbohydrazide
CID 106909718
6-amino-N-[(4-nitrophenyl)methyl]pyridine-2-carboxamide
CID 62239653
6-(aminomethyl)-N-[(2S)-1-[(4-nitrobenzoyl)amino]-3-phenylpropan-2-yl]pyridine-2-carboxamide
CID 10741443
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
4-nitrobenzohydrazide;hydrochloride
CID 172718286

Frequently Asked Questions

What is the IUPAC name of 6-[(4-nitrophenyl)sulfanylmethyl]pyridine-2-carbohydrazide?
The IUPAC name of 6-[(4-nitrophenyl)sulfanylmethyl]pyridine-2-carbohydrazide (CID 106909631) is 6-[(4-nitrophenyl)sulfanylmethyl]pyridine-2-carbohydrazide.
What is the SMILES notation for 6-[(4-nitrophenyl)sulfanylmethyl]pyridine-2-carbohydrazide?
The canonical SMILES for 6-[(4-nitrophenyl)sulfanylmethyl]pyridine-2-carbohydrazide is NNC(=O)c1cccc(CSc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 6-[(4-nitrophenyl)sulfanylmethyl]pyridine-2-carbohydrazide?
The InChIKey is NTMDZQVJZNFZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3S/c14-16-13(18)12-3-1-2-9(15-12)8-21-11-6-4-10(5-7-11)17(19)20/h1-7H,8,14H2,(H,16,18).
What are the key properties of 6-[(4-nitrophenyl)sulfanylmethyl]pyridine-2-carbohydrazide?
6-[(4-nitrophenyl)sulfanylmethyl]pyridine-2-carbohydrazide has a molecular weight of 304.33 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-nitrophenyl)sulfanylmethyl]pyridine-2-carbohydrazide is sourced from PubChem (CID 106909631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).