molecular hydrogen;2-[1-oxo-1-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]propan-2-yl]sulfanyl-N-[(E)-1-pyridin-3-ylethylideneamino]propanamide

C20H28N6O2S — CID 172959555

IUPACmolecular hydrogen;2-[1-oxo-1-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]propan-2-yl]sulfanyl-N-[(E)-1-pyridin-3-ylethylideneamino]propanamide
SMILESC/C(=N\NC(=O)C(C)SC(C)C(=O)N/N=C(\C)c1cccnc1)c1cccnc1.[H][H].[H][H]
InChIInChI=1S/C20H24N6O2S.2H2/c1-13(17-7-5-9-21-11-17)23-25-19(27)15(3)29-16(4)20(28)26-24-14(2)18-8-6-10-22-12-18;;/h5-12,15-16H,1-4H3,(H,25,27)(H,26,28);2*1H/b23-13+,24-14+;;
InChIKeySNHFIKPLKOTFKB-WKVAKUHSSA-N
MW416.55 g/mol
LogP2.86
Rot. Bonds8

About molecular hydrogen;2-[1-oxo-1-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]propan-2-yl]sulfanyl-N-[(E)-1-pyridin-3-ylethylideneamino]propanamide

molecular hydrogen;2-[1-oxo-1-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]propan-2-yl]sulfanyl-N-[(E)-1-pyridin-3-ylethylideneamino]propanamide (PubChem CID 172959555) has the molecular formula C20H28N6O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is molecular hydrogen;2-[1-oxo-1-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]propan-2-yl]sulfanyl-N-[(E)-1-pyridin-3-ylethylideneamino]propanamide.

Molecular Properties

Compound Namemolecular hydrogen;2-[1-oxo-1-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]propan-2-yl]sulfanyl-N-[(E)-1-pyridin-3-ylethylideneamino]propanamide
PubChem CID172959555
Molecular FormulaC20H28N6O2S
Molecular Weight416.55 g/mol
Exact Mass416.20
IUPAC Namemolecular hydrogen;2-[1-oxo-1-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]propan-2-yl]sulfanyl-N-[(E)-1-pyridin-3-ylethylideneamino]propanamide
SMILESC/C(=N\NC(=O)C(C)SC(C)C(=O)N/N=C(\C)c1cccnc1)c1cccnc1.[H][H].[H][H]
InChIInChI=1S/C20H24N6O2S.2H2/c1-13(17-7-5-9-21-11-17)23-25-19(27)15(3)29-16(4)20(28)26-24-14(2)18-8-6-10-22-12-18;;/h5-12,15-16H,1-4H3,(H,25,27)(H,26,28);2*1H/b23-13+,24-14+;;
InChIKeySNHFIKPLKOTFKB-WKVAKUHSSA-N
XLogP2.86
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-pyridin-3-ylethylideneamino]urea
CID 5355222
2-phenyl-N-[(E)-1-pyridin-3-ylethylideneamino]butanamide
CID 25237434
(2R)-2-phenyl-N-[(Z)-1-pyridin-3-ylethylideneamino]butanamide
CID 26871484
ethyl N-(1-pyridin-3-ylethylideneamino)carbamate
CID 4153346
2-phenyl-N-[(Z)-1-pyridin-3-ylethylideneamino]acetamide
CID 5414702
(2S)-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2-[(2S)-1-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanylpropanamide
CID 136759335
N-cyclopropyl-N'-[(Z)-1-pyridin-3-ylethylideneamino]oxamide
CID 9352199
2-(4-hydroxyphenyl)-N-(1-pyridin-3-ylethylideneamino)acetamide
CID 24818553
N-[(Z)-1-[4-(2-methylpropyl)phenyl]ethylideneamino]pyridine-3-carboxamide
CID 9059720
N-[(Z)-1-(4-iodophenyl)ethylideneamino]pyridine-3-carboxamide
CID 9059749
N-(1-pyridin-3-ylethylideneamino)nonanamide
CID 5136280
2-(4-bromophenyl)-N-[(E)-1-pyridin-3-ylethylideneamino]acetamide
CID 25237297

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;2-[1-oxo-1-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]propan-2-yl]sulfanyl-N-[(E)-1-pyridin-3-ylethylideneamino]propanamide?
The IUPAC name of molecular hydrogen;2-[1-oxo-1-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]propan-2-yl]sulfanyl-N-[(E)-1-pyridin-3-ylethylideneamino]propanamide (CID 172959555) is molecular hydrogen;2-[1-oxo-1-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]propan-2-yl]sulfanyl-N-[(E)-1-pyridin-3-ylethylideneamino]propanamide.
What is the SMILES notation for molecular hydrogen;2-[1-oxo-1-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]propan-2-yl]sulfanyl-N-[(E)-1-pyridin-3-ylethylideneamino]propanamide?
The canonical SMILES for molecular hydrogen;2-[1-oxo-1-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]propan-2-yl]sulfanyl-N-[(E)-1-pyridin-3-ylethylideneamino]propanamide is C/C(=N\NC(=O)C(C)SC(C)C(=O)N/N=C(\C)c1cccnc1)c1cccnc1.[H][H].[H][H].
What is the InChIKey of molecular hydrogen;2-[1-oxo-1-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]propan-2-yl]sulfanyl-N-[(E)-1-pyridin-3-ylethylideneamino]propanamide?
The InChIKey is SNHFIKPLKOTFKB-WKVAKUHSSA-N. The full InChI is InChI=1S/C20H24N6O2S.2H2/c1-13(17-7-5-9-21-11-17)23-25-19(27)15(3)29-16(4)20(28)26-24-14(2)18-8-6-10-22-12-18;;/h5-12,15-16H,1-4H3,(H,25,27)(H,26,28);2*1H/b23-13+,24-14+;;.
What are the key properties of molecular hydrogen;2-[1-oxo-1-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]propan-2-yl]sulfanyl-N-[(E)-1-pyridin-3-ylethylideneamino]propanamide?
molecular hydrogen;2-[1-oxo-1-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]propan-2-yl]sulfanyl-N-[(E)-1-pyridin-3-ylethylideneamino]propanamide has a molecular weight of 416.55 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;2-[1-oxo-1-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]propan-2-yl]sulfanyl-N-[(E)-1-pyridin-3-ylethylideneamino]propanamide is sourced from PubChem (CID 172959555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).