2-chloro-6-(3-methoxypiperidin-1-yl)benzenecarbothioamide

C13H17ClN2OS — CID 102958019

IUPAC2-chloro-6-(3-methoxypiperidin-1-yl)benzenecarbothioamide
SMILESCOC1CCCN(c2cccc(Cl)c2C(N)=S)C1
InChIInChI=1S/C13H17ClN2OS/c1-17-9-4-3-7-16(8-9)11-6-2-5-10(14)12(11)13(15)18/h2,5-6,9H,3-4,7-8H2,1H3,(H2,15,18)
InChIKeyAUSDNLAISFOVDU-UHFFFAOYSA-N
MW284.81 g/mol
LogP2.59
Rot. Bonds3

About 2-chloro-6-(3-methoxypiperidin-1-yl)benzenecarbothioamide

2-chloro-6-(3-methoxypiperidin-1-yl)benzenecarbothioamide (PubChem CID 102958019) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is 2-chloro-6-(3-methoxypiperidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-(3-methoxypiperidin-1-yl)benzenecarbothioamide
PubChem CID102958019
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC Name2-chloro-6-(3-methoxypiperidin-1-yl)benzenecarbothioamide
SMILESCOC1CCCN(c2cccc(Cl)c2C(N)=S)C1
InChIInChI=1S/C13H17ClN2OS/c1-17-9-4-3-7-16(8-9)11-6-2-5-10(14)12(11)13(15)18/h2,5-6,9H,3-4,7-8H2,1H3,(H2,15,18)
InChIKeyAUSDNLAISFOVDU-UHFFFAOYSA-N
XLogP2.59
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(azocan-1-yl)-6-chlorobenzenecarbothioamide
CID 62502107
N-[[2-chloro-6-(3-methoxypiperidin-1-yl)phenyl]methyl]cyclopropanamine
CID 102961538
2-chloro-6-[4-(1-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
CID 106835977
2-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide
CID 63620167
3-chloro-N'-hydroxy-4-(3-methoxypiperidin-1-yl)benzenecarboximidamide
CID 102958284
1-(3-chloro-2-fluorophenyl)-3-methoxypyrrolidine
CID 90124088
2-chloro-6-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 102889111
2-chloro-6-[3-(methylamino)piperidin-1-yl]benzamide
CID 55084464
2-chloro-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide
CID 63153784
2-chloro-6-[2-(hydroxymethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 62495647
1-[3-chloro-2-(chloromethyl)phenyl]-3-ethoxypiperidine
CID 54989891
2-chloro-4-(3-methoxypiperidin-1-yl)benzenecarboximidamide
CID 102958478

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3-methoxypiperidin-1-yl)benzenecarbothioamide?
The IUPAC name of 2-chloro-6-(3-methoxypiperidin-1-yl)benzenecarbothioamide (CID 102958019) is 2-chloro-6-(3-methoxypiperidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-(3-methoxypiperidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-(3-methoxypiperidin-1-yl)benzenecarbothioamide is COC1CCCN(c2cccc(Cl)c2C(N)=S)C1.
What is the InChIKey of 2-chloro-6-(3-methoxypiperidin-1-yl)benzenecarbothioamide?
The InChIKey is AUSDNLAISFOVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c1-17-9-4-3-7-16(8-9)11-6-2-5-10(14)12(11)13(15)18/h2,5-6,9H,3-4,7-8H2,1H3,(H2,15,18).
What are the key properties of 2-chloro-6-(3-methoxypiperidin-1-yl)benzenecarbothioamide?
2-chloro-6-(3-methoxypiperidin-1-yl)benzenecarbothioamide has a molecular weight of 284.81 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3-methoxypiperidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 102958019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).