3-piperidin-1-ylpropyl (1E)-2-chloro-N-hydroxybenzenecarboximidothioate chloride

C15H21Cl2N2OS- — CID 21238809

IUPAC3-piperidin-1-ylpropyl (1E)-2-chloro-N-hydroxybenzenecarboximidothioate chloride
SMILESO/N=C(/SCCCN1CCCCC1)c1ccccc1Cl.[Cl-]
InChIInChI=1S/C15H21ClN2OS.ClH/c16-14-8-3-2-7-13(14)15(17-19)20-12-6-11-18-9-4-1-5-10-18;/h2-3,7-8,19H,1,4-6,9-12H2;1H/p-1/b17-15+;
InChIKeyMEBVADFLSLVNIB-INTLEYBYSA-M
MW348.32 g/mol
LogP1.09
Rot. Bonds5

About 3-piperidin-1-ylpropyl (1E)-2-chloro-N-hydroxybenzenecarboximidothioate chloride

3-piperidin-1-ylpropyl (1E)-2-chloro-N-hydroxybenzenecarboximidothioate chloride (PubChem CID 21238809) has the molecular formula C15H21Cl2N2OS- and a molecular weight of 348.32 g/mol. Its IUPAC name is 3-piperidin-1-ylpropyl (1E)-2-chloro-N-hydroxybenzenecarboximidothioate chloride.

Molecular Properties

Compound Name3-piperidin-1-ylpropyl (1E)-2-chloro-N-hydroxybenzenecarboximidothioate chloride
PubChem CID21238809
Molecular FormulaC15H21Cl2N2OS-
Molecular Weight348.32 g/mol
Exact Mass347.08
IUPAC Name3-piperidin-1-ylpropyl (1E)-2-chloro-N-hydroxybenzenecarboximidothioate chloride
SMILESO/N=C(/SCCCN1CCCCC1)c1ccccc1Cl.[Cl-]
InChIInChI=1S/C15H21ClN2OS.ClH/c16-14-8-3-2-7-13(14)15(17-19)20-12-6-11-18-9-4-1-5-10-18;/h2-3,7-8,19H,1,4-6,9-12H2;1H/p-1/b17-15+;
InChIKeyMEBVADFLSLVNIB-INTLEYBYSA-M
XLogP1.09
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-phenylsulfanylpropyl)piperidine;hydrochloride
CID 3038686
1-[3-(2-chlorophenoxy)propyl]piperidine
CID 2058914
(NZ)-N-[1-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]ethylidene]hydroxylamine
CID 109374436
2-piperidin-1-ylethyl 2-chlorobenzoate;hydrochloride
CID 6602660
3-piperidin-1-ylpropyl thiohypochlorite
CID 22894470
2-morpholin-4-ylethyl (1E)-3-chloro-N-hydroxybenzenecarboximidothioate chloride
CID 21238819
N-[1-(4-chlorophenyl)-4-[2-(3-piperidin-1-ylpropyl)phenyl]butylidene]hydroxylamine
CID 88690472
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(2-chlorophenyl)methanone
CID 23607111
3-pyrrolidin-1-ylpropyl N'-aminocarbamimidothioate
CID 77060950
2-chloro-N-(2-pyrrolidin-1-ylethyl)benzamide;hydrochloride
CID 2941366
1-[5-(2-chlorophenoxy)pentyl]pyrrolidine
CID 2059007
2-chloro-N-(3-piperidin-1-ylpropyl)pyridine-3-carboxamide
CID 60668245

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ylpropyl (1E)-2-chloro-N-hydroxybenzenecarboximidothioate chloride?
The IUPAC name of 3-piperidin-1-ylpropyl (1E)-2-chloro-N-hydroxybenzenecarboximidothioate chloride (CID 21238809) is 3-piperidin-1-ylpropyl (1E)-2-chloro-N-hydroxybenzenecarboximidothioate chloride.
What is the SMILES notation for 3-piperidin-1-ylpropyl (1E)-2-chloro-N-hydroxybenzenecarboximidothioate chloride?
The canonical SMILES for 3-piperidin-1-ylpropyl (1E)-2-chloro-N-hydroxybenzenecarboximidothioate chloride is O/N=C(/SCCCN1CCCCC1)c1ccccc1Cl.[Cl-].
What is the InChIKey of 3-piperidin-1-ylpropyl (1E)-2-chloro-N-hydroxybenzenecarboximidothioate chloride?
The InChIKey is MEBVADFLSLVNIB-INTLEYBYSA-M. The full InChI is InChI=1S/C15H21ClN2OS.ClH/c16-14-8-3-2-7-13(14)15(17-19)20-12-6-11-18-9-4-1-5-10-18;/h2-3,7-8,19H,1,4-6,9-12H2;1H/p-1/b17-15+;.
What are the key properties of 3-piperidin-1-ylpropyl (1E)-2-chloro-N-hydroxybenzenecarboximidothioate chloride?
3-piperidin-1-ylpropyl (1E)-2-chloro-N-hydroxybenzenecarboximidothioate chloride has a molecular weight of 348.32 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ylpropyl (1E)-2-chloro-N-hydroxybenzenecarboximidothioate chloride is sourced from PubChem (CID 21238809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).