2-chloro-6-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxybenzenecarbothioamide

C15H19ClN2O2S — CID 114322986

IUPAC2-chloro-6-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxybenzenecarbothioamide
SMILESCC(Oc1cccc(Cl)c1C(N)=S)C(=O)N1CCCCC1
InChIInChI=1S/C15H19ClN2O2S/c1-10(15(19)18-8-3-2-4-9-18)20-12-7-5-6-11(16)13(12)14(17)21/h5-7,10H,2-4,8-9H2,1H3,(H2,17,21)
InChIKeyXJDPXMZLKYYATQ-UHFFFAOYSA-N
MW326.85 g/mol
LogP2.75
Rot. Bonds4

About 2-chloro-6-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxybenzenecarbothioamide

2-chloro-6-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxybenzenecarbothioamide (PubChem CID 114322986) has the molecular formula C15H19ClN2O2S and a molecular weight of 326.85 g/mol. Its IUPAC name is 2-chloro-6-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxybenzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxybenzenecarbothioamide
PubChem CID114322986
Molecular FormulaC15H19ClN2O2S
Molecular Weight326.85 g/mol
Exact Mass326.09
IUPAC Name2-chloro-6-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxybenzenecarbothioamide
SMILESCC(Oc1cccc(Cl)c1C(N)=S)C(=O)N1CCCCC1
InChIInChI=1S/C15H19ClN2O2S/c1-10(15(19)18-8-3-2-4-9-18)20-12-7-5-6-11(16)13(12)14(17)21/h5-7,10H,2-4,8-9H2,1H3,(H2,17,21)
InChIKeyXJDPXMZLKYYATQ-UHFFFAOYSA-N
XLogP2.75
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 52.75
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

(2S)-1-(azepan-1-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 9173596
2-(3-amino-2-methylphenoxy)-1-(azepan-1-yl)propan-1-one
CID 43437815
1-(azepan-1-yl)-2-(2,3-dimethylphenoxy)propan-1-one
CID 43908541
2-(2,3-dimethylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 42904169
(2R)-2-(2-bromophenoxy)-1-piperidin-1-ylpropan-1-one
CID 28825799
2-[2-[(1S)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylpropan-1-one
CID 78931197
(2R)-1-(azepan-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 897812
1-(azepan-1-yl)-2-[2-[(1R)-1-hydroxyethyl]phenoxy]propan-1-one
CID 63364988
2-(2-methoxyphenoxy)-1-[4-[2-(2-methoxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981257
2-(3,4-dichlorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112787311
2-(2-chlorophenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417497
2-(2-amino-4-chlorophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43116101

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxybenzenecarbothioamide?
The IUPAC name of 2-chloro-6-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxybenzenecarbothioamide (CID 114322986) is 2-chloro-6-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxybenzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxybenzenecarbothioamide?
The canonical SMILES for 2-chloro-6-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxybenzenecarbothioamide is CC(Oc1cccc(Cl)c1C(N)=S)C(=O)N1CCCCC1.
What is the InChIKey of 2-chloro-6-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxybenzenecarbothioamide?
The InChIKey is XJDPXMZLKYYATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2S/c1-10(15(19)18-8-3-2-4-9-18)20-12-7-5-6-11(16)13(12)14(17)21/h5-7,10H,2-4,8-9H2,1H3,(H2,17,21).
What are the key properties of 2-chloro-6-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxybenzenecarbothioamide?
2-chloro-6-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxybenzenecarbothioamide has a molecular weight of 326.85 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxybenzenecarbothioamide is sourced from PubChem (CID 114322986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).