2-(3-ethylpiperidin-1-yl)-4-methoxybenzenecarbothioamide

C15H22N2OS — CID 81305566

IUPAC2-(3-ethylpiperidin-1-yl)-4-methoxybenzenecarbothioamide
SMILESCCC1CCCN(c2cc(OC)ccc2C(N)=S)C1
InChIInChI=1S/C15H22N2OS/c1-3-11-5-4-8-17(10-11)14-9-12(18-2)6-7-13(14)15(16)19/h6-7,9,11H,3-5,8,10H2,1-2H3,(H2,16,19)
InChIKeyZFPSTTTYIMPNOY-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.96
Rot. Bonds4

About 2-(3-ethylpiperidin-1-yl)-4-methoxybenzenecarbothioamide

2-(3-ethylpiperidin-1-yl)-4-methoxybenzenecarbothioamide (PubChem CID 81305566) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-(3-ethylpiperidin-1-yl)-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-(3-ethylpiperidin-1-yl)-4-methoxybenzenecarbothioamide
PubChem CID81305566
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name2-(3-ethylpiperidin-1-yl)-4-methoxybenzenecarbothioamide
SMILESCCC1CCCN(c2cc(OC)ccc2C(N)=S)C1
InChIInChI=1S/C15H22N2OS/c1-3-11-5-4-8-17(10-11)14-9-12(18-2)6-7-13(14)15(16)19/h6-7,9,11H,3-5,8,10H2,1-2H3,(H2,16,19)
InChIKeyZFPSTTTYIMPNOY-UHFFFAOYSA-N
XLogP2.96
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.96
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-methoxy-2-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide
CID 103533627
2-[1-(2-carbamothioyl-5-methoxyphenyl)piperidin-4-yl]acetamide
CID 81298280
1-(2-carbamothioyl-5-methoxyphenyl)piperidine-4-carboxamide
CID 81306580
2-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 106586934
ethyl 1-(2-carbamothioyl-5-methoxyphenyl)pyrrolidine-2-carboxylate
CID 81298172
4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 114902817
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-methoxybenzenecarbothioamide
CID 81305590
2-[1-(2-amino-5-methoxyphenyl)piperidin-3-yl]ethanol
CID 107227048
3-bromo-4-(3-ethylpiperidin-1-yl)benzenecarbothioamide
CID 82805181
4-bromo-2-[3-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
CID 107227442
4-chloro-2-(3-ethoxypiperidin-1-yl)benzenecarbothioamide
CID 63093328
1-(2-carbamothioyl-5-methoxyphenyl)piperidine-2-carboxamide
CID 81306763

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylpiperidin-1-yl)-4-methoxybenzenecarbothioamide?
The IUPAC name of 2-(3-ethylpiperidin-1-yl)-4-methoxybenzenecarbothioamide (CID 81305566) is 2-(3-ethylpiperidin-1-yl)-4-methoxybenzenecarbothioamide.
What is the SMILES notation for 2-(3-ethylpiperidin-1-yl)-4-methoxybenzenecarbothioamide?
The canonical SMILES for 2-(3-ethylpiperidin-1-yl)-4-methoxybenzenecarbothioamide is CCC1CCCN(c2cc(OC)ccc2C(N)=S)C1.
What is the InChIKey of 2-(3-ethylpiperidin-1-yl)-4-methoxybenzenecarbothioamide?
The InChIKey is ZFPSTTTYIMPNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-3-11-5-4-8-17(10-11)14-9-12(18-2)6-7-13(14)15(16)19/h6-7,9,11H,3-5,8,10H2,1-2H3,(H2,16,19).
What are the key properties of 2-(3-ethylpiperidin-1-yl)-4-methoxybenzenecarbothioamide?
2-(3-ethylpiperidin-1-yl)-4-methoxybenzenecarbothioamide has a molecular weight of 278.42 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylpiperidin-1-yl)-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 81305566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).