4-chloro-2-(4-ethoxypiperidin-1-yl)benzenecarbothioamide

C14H19ClN2OS — CID 63082012

IUPAC4-chloro-2-(4-ethoxypiperidin-1-yl)benzenecarbothioamide
SMILESCCOC1CCN(c2cc(Cl)ccc2C(N)=S)CC1
InChIInChI=1S/C14H19ClN2OS/c1-2-18-11-5-7-17(8-6-11)13-9-10(15)3-4-12(13)14(16)19/h3-4,9,11H,2,5-8H2,1H3,(H2,16,19)
InChIKeyLZLRHQYODWJZKF-UHFFFAOYSA-N
MW298.84 g/mol
LogP2.98
Rot. Bonds4

About 4-chloro-2-(4-ethoxypiperidin-1-yl)benzenecarbothioamide

4-chloro-2-(4-ethoxypiperidin-1-yl)benzenecarbothioamide (PubChem CID 63082012) has the molecular formula C14H19ClN2OS and a molecular weight of 298.84 g/mol. Its IUPAC name is 4-chloro-2-(4-ethoxypiperidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(4-ethoxypiperidin-1-yl)benzenecarbothioamide
PubChem CID63082012
Molecular FormulaC14H19ClN2OS
Molecular Weight298.84 g/mol
Exact Mass298.09
IUPAC Name4-chloro-2-(4-ethoxypiperidin-1-yl)benzenecarbothioamide
SMILESCCOC1CCN(c2cc(Cl)ccc2C(N)=S)CC1
InChIInChI=1S/C14H19ClN2OS/c1-2-18-11-5-7-17(8-6-11)13-9-10(15)3-4-12(13)14(16)19/h3-4,9,11H,2,5-8H2,1H3,(H2,16,19)
InChIKeyLZLRHQYODWJZKF-UHFFFAOYSA-N
XLogP2.98
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 52.98
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

4-chloro-2-(3-ethoxypiperidin-1-yl)benzenecarbothioamide
CID 63093328
4-chloro-2-(4-ethoxypiperidin-1-yl)benzaldehyde
CID 114844014
2-(azocan-1-yl)-4-chlorobenzenecarbothioamide
CID 63082355
5-chloro-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide
CID 103495712
4-chloro-2-(4-methyl-1,4-diazepan-1-yl)benzenecarbothioamide
CID 55179835
4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)benzenecarbothioamide
CID 83227036
[2-chloro-6-(4-ethoxypiperidin-1-yl)phenyl]methanol
CID 61221101
(5-chloro-2-fluorophenyl)-(4-ethoxypiperidin-1-yl)methanone
CID 61150797
(1S)-1-[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]ethanamine
CID 78934855
2-[4-(2-hydroxyethoxy)piperidin-1-yl]-5-methylbenzenecarbothioamide
CID 107929191
(5-chloro-2-hydrazinylphenyl)-(4-ethoxypiperidin-1-yl)methanone
CID 62237710
2-(4-ethoxypiperidin-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004290

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-ethoxypiperidin-1-yl)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(4-ethoxypiperidin-1-yl)benzenecarbothioamide (CID 63082012) is 4-chloro-2-(4-ethoxypiperidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(4-ethoxypiperidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(4-ethoxypiperidin-1-yl)benzenecarbothioamide is CCOC1CCN(c2cc(Cl)ccc2C(N)=S)CC1.
What is the InChIKey of 4-chloro-2-(4-ethoxypiperidin-1-yl)benzenecarbothioamide?
The InChIKey is LZLRHQYODWJZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2OS/c1-2-18-11-5-7-17(8-6-11)13-9-10(15)3-4-12(13)14(16)19/h3-4,9,11H,2,5-8H2,1H3,(H2,16,19).
What are the key properties of 4-chloro-2-(4-ethoxypiperidin-1-yl)benzenecarbothioamide?
4-chloro-2-(4-ethoxypiperidin-1-yl)benzenecarbothioamide has a molecular weight of 298.84 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-ethoxypiperidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 63082012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).