N'-[(2-isothiocyanato-3-methoxyphenoxy)methyl]-5-methylpyridine-3-carbohydrazide

C16H16N4O3S — CID 126561432

IUPACN'-[(2-isothiocyanato-3-methoxyphenoxy)methyl]-5-methylpyridine-3-carbohydrazide
SMILESCOc1cccc(OCNNC(=O)c2cncc(C)c2)c1N=C=S
InChIInChI=1S/C16H16N4O3S/c1-11-6-12(8-17-7-11)16(21)20-19-9-23-14-5-3-4-13(22-2)15(14)18-10-24/h3-8,19H,9H2,1-2H3,(H,20,21)
InChIKeyMYGUNKMLQXCESW-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.40
Rot. Bonds7

About N'-[(2-isothiocyanato-3-methoxyphenoxy)methyl]-5-methylpyridine-3-carbohydrazide

N'-[(2-isothiocyanato-3-methoxyphenoxy)methyl]-5-methylpyridine-3-carbohydrazide (PubChem CID 126561432) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is N'-[(2-isothiocyanato-3-methoxyphenoxy)methyl]-5-methylpyridine-3-carbohydrazide.

Molecular Properties

Compound NameN'-[(2-isothiocyanato-3-methoxyphenoxy)methyl]-5-methylpyridine-3-carbohydrazide
PubChem CID126561432
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC NameN'-[(2-isothiocyanato-3-methoxyphenoxy)methyl]-5-methylpyridine-3-carbohydrazide
SMILESCOc1cccc(OCNNC(=O)c2cncc(C)c2)c1N=C=S
InChIInChI=1S/C16H16N4O3S/c1-11-6-12(8-17-7-11)16(21)20-19-9-23-14-5-3-4-13(22-2)15(14)18-10-24/h3-8,19H,9H2,1-2H3,(H,20,21)
InChIKeyMYGUNKMLQXCESW-UHFFFAOYSA-N
XLogP2.40
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-tert-butylsulfonyl-1-(2,6-dimethoxyphenyl)-3-[(5-methylpyridine-3-carbonyl)amino]guanidine;1-tert-butylsulfonyl-3-(2,6-dimethoxyphenyl)thiourea;5-isothiocyanato-4,6-dimethoxypyrimidine
CID 159672691
(2,3-dimethoxyphenyl)-(5-methyl-3-pyridinyl)methanone
CID 105122790
2-(2-methoxy-5-methylphenyl)-1-(5-methyl-3-pyridinyl)ethanone
CID 105085291
5-methyl-N-(4-methylphenyl)pyridine-3-carboxamide
CID 143173797
5-N-(2-methoxy-5-methylphenyl)-3-N-[(3-methylphenyl)methyl]pyridine-3,5-dicarboxamide
CID 109105236
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-5-methylpyridine-3-carboxamide
CID 111477233
N-[2,2-dimethyl-3-[(5-methylpyridine-3-carbonyl)amino]propyl]-5-methylpyridine-3-carboxamide
CID 71994778
N-[[1-(3-chlorophenyl)-2-nitrosoethylidene]amino]-5-methylpyridine-3-carboxamide
CID 91076214
3-N-(3-fluorophenyl)-5-N-(2-methoxy-5-methylphenyl)pyridine-3,5-dicarboxamide
CID 109108948
N-(2-methoxyphenyl)-5-(4-methylanilino)pyridine-3-carboxamide
CID 109242131
5-(2,6-dimethoxyphenyl)-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 46033058
1-N'-(2,6-dimethoxyphenyl)-1-N'-[1-(5-methyl-3-pyridinyl)ethenyl]ethene-1,1-diamine
CID 131976942

Frequently Asked Questions

What is the IUPAC name of N'-[(2-isothiocyanato-3-methoxyphenoxy)methyl]-5-methylpyridine-3-carbohydrazide?
The IUPAC name of N'-[(2-isothiocyanato-3-methoxyphenoxy)methyl]-5-methylpyridine-3-carbohydrazide (CID 126561432) is N'-[(2-isothiocyanato-3-methoxyphenoxy)methyl]-5-methylpyridine-3-carbohydrazide.
What is the SMILES notation for N'-[(2-isothiocyanato-3-methoxyphenoxy)methyl]-5-methylpyridine-3-carbohydrazide?
The canonical SMILES for N'-[(2-isothiocyanato-3-methoxyphenoxy)methyl]-5-methylpyridine-3-carbohydrazide is COc1cccc(OCNNC(=O)c2cncc(C)c2)c1N=C=S.
What is the InChIKey of N'-[(2-isothiocyanato-3-methoxyphenoxy)methyl]-5-methylpyridine-3-carbohydrazide?
The InChIKey is MYGUNKMLQXCESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-11-6-12(8-17-7-11)16(21)20-19-9-23-14-5-3-4-13(22-2)15(14)18-10-24/h3-8,19H,9H2,1-2H3,(H,20,21).
What are the key properties of N'-[(2-isothiocyanato-3-methoxyphenoxy)methyl]-5-methylpyridine-3-carbohydrazide?
N'-[(2-isothiocyanato-3-methoxyphenoxy)methyl]-5-methylpyridine-3-carbohydrazide has a molecular weight of 344.40 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-isothiocyanato-3-methoxyphenoxy)methyl]-5-methylpyridine-3-carbohydrazide is sourced from PubChem (CID 126561432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).