dodecyl 4-methylpiperidine-1-carboximidothioate

C19H38N2S — CID 47003002

IUPACdodecyl 4-methylpiperidine-1-carboximidothioate
SMILES[H]/N=C(\SCCCCCCCCCCCC)N1CCC(C)CC1
InChIInChI=1S/C19H38N2S/c1-3-4-5-6-7-8-9-10-11-12-17-22-19(20)21-15-13-18(2)14-16-21/h18,20H,3-17H2,1-2H3/b20-19-
InChIKeyJJKCBQFOEFJTBC-VXPUYCOJSA-N
MW326.59 g/mol
LogP6.31
Rot. Bonds11

About dodecyl 4-methylpiperidine-1-carboximidothioate

dodecyl 4-methylpiperidine-1-carboximidothioate (PubChem CID 47003002) has the molecular formula C19H38N2S and a molecular weight of 326.59 g/mol. Its IUPAC name is dodecyl 4-methylpiperidine-1-carboximidothioate.

Molecular Properties

Compound Namedodecyl 4-methylpiperidine-1-carboximidothioate
PubChem CID47003002
Molecular FormulaC19H38N2S
Molecular Weight326.59 g/mol
Exact Mass326.28
IUPAC Namedodecyl 4-methylpiperidine-1-carboximidothioate
SMILES[H]/N=C(\SCCCCCCCCCCCC)N1CCC(C)CC1
InChIInChI=1S/C19H38N2S/c1-3-4-5-6-7-8-9-10-11-12-17-22-19(20)21-15-13-18(2)14-16-21/h18,20H,3-17H2,1-2H3/b20-19-
InChIKeyJJKCBQFOEFJTBC-VXPUYCOJSA-N
XLogP6.31
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.59
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dodecyl 4-methylpiperidine-1-carboximidothioate?
The IUPAC name of dodecyl 4-methylpiperidine-1-carboximidothioate (CID 47003002) is dodecyl 4-methylpiperidine-1-carboximidothioate.
What is the SMILES notation for dodecyl 4-methylpiperidine-1-carboximidothioate?
The canonical SMILES for dodecyl 4-methylpiperidine-1-carboximidothioate is [H]/N=C(\SCCCCCCCCCCCC)N1CCC(C)CC1.
What is the InChIKey of dodecyl 4-methylpiperidine-1-carboximidothioate?
The InChIKey is JJKCBQFOEFJTBC-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H38N2S/c1-3-4-5-6-7-8-9-10-11-12-17-22-19(20)21-15-13-18(2)14-16-21/h18,20H,3-17H2,1-2H3/b20-19-.
What are the key properties of dodecyl 4-methylpiperidine-1-carboximidothioate?
dodecyl 4-methylpiperidine-1-carboximidothioate has a molecular weight of 326.59 g/mol, XLogP of 6.31, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4-methylpiperidine-1-carboximidothioate is sourced from PubChem (CID 47003002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).