[4-[cyano-[1-(diethylcarbamoyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite

C18H22ClN3OS — CID 171477240

IUPAC[4-[cyano-[1-(diethylcarbamoyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite
SMILESCCN(CC)C(=O)N1CCC(=C(C#N)c2ccc(SCl)cc2)CC1
InChIInChI=1S/C18H22ClN3OS/c1-3-21(4-2)18(23)22-11-9-15(10-12-22)17(13-20)14-5-7-16(24-19)8-6-14/h5-8H,3-4,9-12H2,1-2H3
InChIKeyVEDYHEAASHWZMU-UHFFFAOYSA-N
MW363.91 g/mol
LogP4.77
Rot. Bonds4

About [4-[cyano-[1-(diethylcarbamoyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite

[4-[cyano-[1-(diethylcarbamoyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite (PubChem CID 171477240) has the molecular formula C18H22ClN3OS and a molecular weight of 363.91 g/mol. Its IUPAC name is [4-[cyano-[1-(diethylcarbamoyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite.

Molecular Properties

Compound Name[4-[cyano-[1-(diethylcarbamoyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite
PubChem CID171477240
Molecular FormulaC18H22ClN3OS
Molecular Weight363.91 g/mol
Exact Mass363.12
IUPAC Name[4-[cyano-[1-(diethylcarbamoyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite
SMILESCCN(CC)C(=O)N1CCC(=C(C#N)c2ccc(SCl)cc2)CC1
InChIInChI=1S/C18H22ClN3OS/c1-3-21(4-2)18(23)22-11-9-15(10-12-22)17(13-20)14-5-7-16(24-19)8-6-14/h5-8H,3-4,9-12H2,1-2H3
InChIKeyVEDYHEAASHWZMU-UHFFFAOYSA-N
XLogP4.77
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.91
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[cyano-[1-(diethylcarbamoyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite?
The IUPAC name of [4-[cyano-[1-(diethylcarbamoyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite (CID 171477240) is [4-[cyano-[1-(diethylcarbamoyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite.
What is the SMILES notation for [4-[cyano-[1-(diethylcarbamoyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite?
The canonical SMILES for [4-[cyano-[1-(diethylcarbamoyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite is CCN(CC)C(=O)N1CCC(=C(C#N)c2ccc(SCl)cc2)CC1.
What is the InChIKey of [4-[cyano-[1-(diethylcarbamoyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite?
The InChIKey is VEDYHEAASHWZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3OS/c1-3-21(4-2)18(23)22-11-9-15(10-12-22)17(13-20)14-5-7-16(24-19)8-6-14/h5-8H,3-4,9-12H2,1-2H3.
What are the key properties of [4-[cyano-[1-(diethylcarbamoyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite?
[4-[cyano-[1-(diethylcarbamoyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite has a molecular weight of 363.91 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[cyano-[1-(diethylcarbamoyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite is sourced from PubChem (CID 171477240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).