4-chloro-2-(3-ethoxypiperidin-1-yl)benzenecarbothioamide

C14H19ClN2OS — CID 63093328

IUPAC4-chloro-2-(3-ethoxypiperidin-1-yl)benzenecarbothioamide
SMILESCCOC1CCCN(c2cc(Cl)ccc2C(N)=S)C1
InChIInChI=1S/C14H19ClN2OS/c1-2-18-11-4-3-7-17(9-11)13-8-10(15)5-6-12(13)14(16)19/h5-6,8,11H,2-4,7,9H2,1H3,(H2,16,19)
InChIKeyCOBHGYRZPZERBK-UHFFFAOYSA-N
MW298.84 g/mol
LogP2.98
Rot. Bonds4

About 4-chloro-2-(3-ethoxypiperidin-1-yl)benzenecarbothioamide

4-chloro-2-(3-ethoxypiperidin-1-yl)benzenecarbothioamide (PubChem CID 63093328) has the molecular formula C14H19ClN2OS and a molecular weight of 298.84 g/mol. Its IUPAC name is 4-chloro-2-(3-ethoxypiperidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(3-ethoxypiperidin-1-yl)benzenecarbothioamide
PubChem CID63093328
Molecular FormulaC14H19ClN2OS
Molecular Weight298.84 g/mol
Exact Mass298.09
IUPAC Name4-chloro-2-(3-ethoxypiperidin-1-yl)benzenecarbothioamide
SMILESCCOC1CCCN(c2cc(Cl)ccc2C(N)=S)C1
InChIInChI=1S/C14H19ClN2OS/c1-2-18-11-4-3-7-17(9-11)13-8-10(15)5-6-12(13)14(16)19/h5-6,8,11H,2-4,7,9H2,1H3,(H2,16,19)
InChIKeyCOBHGYRZPZERBK-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-(4-ethoxypiperidin-1-yl)benzenecarbothioamide
CID 63082012
2-(3-ethoxypiperidin-1-yl)-5-methylbenzenecarbothioamide
CID 107928760
4-bromo-2-(3-propoxypiperidin-1-yl)benzenecarbothioamide
CID 114902998
2-(azocan-1-yl)-4-chlorobenzenecarbothioamide
CID 63082355
(E)-3-[4-chloro-2-(3-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid
CID 114858335
2-(3-ethoxypiperidin-1-yl)pyridine-4-carbothioamide
CID 54990298
4-chloro-2-(4-methyl-1,4-diazepan-1-yl)benzenecarbothioamide
CID 55179835
1-[3-chloro-2-(chloromethyl)phenyl]-3-ethoxypiperidine
CID 54989891
1-[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]ethanol
CID 62910229
2-(3-ethoxypiperidin-1-yl)-5-fluorobenzenecarboximidamide
CID 63668655
2-(3-ethylpiperidin-1-yl)-4-methoxybenzenecarbothioamide
CID 81305566
4-chloro-2-(3-methylpiperidin-1-yl)benzenecarboximidamide
CID 63094021

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-ethoxypiperidin-1-yl)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(3-ethoxypiperidin-1-yl)benzenecarbothioamide (CID 63093328) is 4-chloro-2-(3-ethoxypiperidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(3-ethoxypiperidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(3-ethoxypiperidin-1-yl)benzenecarbothioamide is CCOC1CCCN(c2cc(Cl)ccc2C(N)=S)C1.
What is the InChIKey of 4-chloro-2-(3-ethoxypiperidin-1-yl)benzenecarbothioamide?
The InChIKey is COBHGYRZPZERBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2OS/c1-2-18-11-4-3-7-17(9-11)13-8-10(15)5-6-12(13)14(16)19/h5-6,8,11H,2-4,7,9H2,1H3,(H2,16,19).
What are the key properties of 4-chloro-2-(3-ethoxypiperidin-1-yl)benzenecarbothioamide?
4-chloro-2-(3-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-(3-ethoxypiperidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 63093328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).