2-[(4-methoxyphenyl)methylsulfanyl]-N'-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)acetohydrazide

C16H24N3O2S+ — CID 4691155

IUPAC2-[(4-methoxyphenyl)methylsulfanyl]-N'-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)acetohydrazide
SMILESCOc1ccc(CSCC(=O)NNC2=CC[NH+](C)CC2)cc1
InChIInChI=1S/C16H23N3O2S/c1-19-9-7-14(8-10-19)17-18-16(20)12-22-11-13-3-5-15(21-2)6-4-13/h3-7,17H,8-12H2,1-2H3,(H,18,20)/p+1
InChIKeyWFBDRGPEJUDOAW-UHFFFAOYSA-O
MW322.45 g/mol
LogP0.35
Rot. Bonds7

About 2-[(4-methoxyphenyl)methylsulfanyl]-N'-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)acetohydrazide

2-[(4-methoxyphenyl)methylsulfanyl]-N'-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)acetohydrazide (PubChem CID 4691155) has the molecular formula C16H24N3O2S+ and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylsulfanyl]-N'-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)acetohydrazide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylsulfanyl]-N'-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)acetohydrazide
PubChem CID4691155
Molecular FormulaC16H24N3O2S+
Molecular Weight322.45 g/mol
Exact Mass322.16
IUPAC Name2-[(4-methoxyphenyl)methylsulfanyl]-N'-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)acetohydrazide
SMILESCOc1ccc(CSCC(=O)NNC2=CC[NH+](C)CC2)cc1
InChIInChI=1S/C16H23N3O2S/c1-19-9-7-14(8-10-19)17-18-16(20)12-22-11-13-3-5-15(21-2)6-4-13/h3-7,17H,8-12H2,1-2H3,(H,18,20)/p+1
InChIKeyWFBDRGPEJUDOAW-UHFFFAOYSA-O
XLogP0.35
TPSA54.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-N'-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)acetohydrazide?
The IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-N'-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)acetohydrazide (CID 4691155) is 2-[(4-methoxyphenyl)methylsulfanyl]-N'-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)acetohydrazide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylsulfanyl]-N'-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)acetohydrazide?
The canonical SMILES for 2-[(4-methoxyphenyl)methylsulfanyl]-N'-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)acetohydrazide is COc1ccc(CSCC(=O)NNC2=CC[NH+](C)CC2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylsulfanyl]-N'-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)acetohydrazide?
The InChIKey is WFBDRGPEJUDOAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23N3O2S/c1-19-9-7-14(8-10-19)17-18-16(20)12-22-11-13-3-5-15(21-2)6-4-13/h3-7,17H,8-12H2,1-2H3,(H,18,20)/p+1.
What are the key properties of 2-[(4-methoxyphenyl)methylsulfanyl]-N'-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)acetohydrazide?
2-[(4-methoxyphenyl)methylsulfanyl]-N'-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)acetohydrazide has a molecular weight of 322.45 g/mol, XLogP of 0.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylsulfanyl]-N'-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)acetohydrazide is sourced from PubChem (CID 4691155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).