3-cyano-6-cyclopropyl-2-methylsulfanyl-N'-(3-nitrobenzoyl)pyridine-4-carbohydrazide

C18H15N5O4S — CID 55456578

IUPAC3-cyano-6-cyclopropyl-2-methylsulfanyl-N'-(3-nitrobenzoyl)pyridine-4-carbohydrazide
SMILESCSc1nc(C2CC2)cc(C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)c1C#N
InChIInChI=1S/C18H15N5O4S/c1-28-18-14(9-19)13(8-15(20-18)10-5-6-10)17(25)22-21-16(24)11-3-2-4-12(7-11)23(26)27/h2-4,7-8,10H,5-6H2,1H3,(H,21,24)(H,22,25)
InChIKeyRSYHXPHUZPWSPG-UHFFFAOYSA-N
MW397.42 g/mol
LogP2.54
Rot. Bonds5

About 3-cyano-6-cyclopropyl-2-methylsulfanyl-N'-(3-nitrobenzoyl)pyridine-4-carbohydrazide

3-cyano-6-cyclopropyl-2-methylsulfanyl-N'-(3-nitrobenzoyl)pyridine-4-carbohydrazide (PubChem CID 55456578) has the molecular formula C18H15N5O4S and a molecular weight of 397.42 g/mol. Its IUPAC name is 3-cyano-6-cyclopropyl-2-methylsulfanyl-N'-(3-nitrobenzoyl)pyridine-4-carbohydrazide.

Molecular Properties

Compound Name3-cyano-6-cyclopropyl-2-methylsulfanyl-N'-(3-nitrobenzoyl)pyridine-4-carbohydrazide
PubChem CID55456578
Molecular FormulaC18H15N5O4S
Molecular Weight397.42 g/mol
Exact Mass397.08
IUPAC Name3-cyano-6-cyclopropyl-2-methylsulfanyl-N'-(3-nitrobenzoyl)pyridine-4-carbohydrazide
SMILESCSc1nc(C2CC2)cc(C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)c1C#N
InChIInChI=1S/C18H15N5O4S/c1-28-18-14(9-19)13(8-15(20-18)10-5-6-10)17(25)22-21-16(24)11-3-2-4-12(7-11)23(26)27/h2-4,7-8,10H,5-6H2,1H3,(H,21,24)(H,22,25)
InChIKeyRSYHXPHUZPWSPG-UHFFFAOYSA-N
XLogP2.54
TPSA138.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-3-[(3-nitrobenzoyl)amino]urea
CID 47131760
N'-[2-[[(6R)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 28963297
N'-[2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 3132366
N'-(4-methylbenzoyl)-3-nitrobenzohydrazide
CID 4506110
2-bromo-N'-(3-nitrobenzoyl)benzohydrazide
CID 3817940
N'-(2-methoxyacetyl)-3-nitrobenzohydrazide
CID 17386589
2,7-dimethyl-N'-(3-nitrobenzoyl)quinoline-3-carbohydrazide
CID 38767727
[1-oxo-1-(propylamino)propan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate
CID 42894531
N-tert-butyl-2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoacetamide
CID 3108515
5-bromo-2-fluoro-N'-(3-nitrobenzoyl)benzohydrazide
CID 9333738
N'-(2-cyclopentylsulfanylacetyl)-3-nitrobenzohydrazide
CID 8763621
3-cyano-6-cyclopropyl-N-[2-(diethylamino)-2-oxoethyl]-N-methyl-2-methylsulfanylpyridine-4-carboxamide
CID 39947867

Frequently Asked Questions

What is the IUPAC name of 3-cyano-6-cyclopropyl-2-methylsulfanyl-N'-(3-nitrobenzoyl)pyridine-4-carbohydrazide?
The IUPAC name of 3-cyano-6-cyclopropyl-2-methylsulfanyl-N'-(3-nitrobenzoyl)pyridine-4-carbohydrazide (CID 55456578) is 3-cyano-6-cyclopropyl-2-methylsulfanyl-N'-(3-nitrobenzoyl)pyridine-4-carbohydrazide.
What is the SMILES notation for 3-cyano-6-cyclopropyl-2-methylsulfanyl-N'-(3-nitrobenzoyl)pyridine-4-carbohydrazide?
The canonical SMILES for 3-cyano-6-cyclopropyl-2-methylsulfanyl-N'-(3-nitrobenzoyl)pyridine-4-carbohydrazide is CSc1nc(C2CC2)cc(C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)c1C#N.
What is the InChIKey of 3-cyano-6-cyclopropyl-2-methylsulfanyl-N'-(3-nitrobenzoyl)pyridine-4-carbohydrazide?
The InChIKey is RSYHXPHUZPWSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O4S/c1-28-18-14(9-19)13(8-15(20-18)10-5-6-10)17(25)22-21-16(24)11-3-2-4-12(7-11)23(26)27/h2-4,7-8,10H,5-6H2,1H3,(H,21,24)(H,22,25).
What are the key properties of 3-cyano-6-cyclopropyl-2-methylsulfanyl-N'-(3-nitrobenzoyl)pyridine-4-carbohydrazide?
3-cyano-6-cyclopropyl-2-methylsulfanyl-N'-(3-nitrobenzoyl)pyridine-4-carbohydrazide has a molecular weight of 397.42 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-6-cyclopropyl-2-methylsulfanyl-N'-(3-nitrobenzoyl)pyridine-4-carbohydrazide is sourced from PubChem (CID 55456578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).