2-(3-ethoxypiperidin-1-yl)-5-methylbenzenecarbothioamide

C15H22N2OS — CID 107928760

IUPAC2-(3-ethoxypiperidin-1-yl)-5-methylbenzenecarbothioamide
SMILESCCOC1CCCN(c2ccc(C)cc2C(N)=S)C1
InChIInChI=1S/C15H22N2OS/c1-3-18-12-5-4-8-17(10-12)14-7-6-11(2)9-13(14)15(16)19/h6-7,9,12H,3-5,8,10H2,1-2H3,(H2,16,19)
InChIKeyDGTILAHQTWKGPN-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.63
Rot. Bonds4

About 2-(3-ethoxypiperidin-1-yl)-5-methylbenzenecarbothioamide

2-(3-ethoxypiperidin-1-yl)-5-methylbenzenecarbothioamide (PubChem CID 107928760) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-(3-ethoxypiperidin-1-yl)-5-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(3-ethoxypiperidin-1-yl)-5-methylbenzenecarbothioamide
PubChem CID107928760
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name2-(3-ethoxypiperidin-1-yl)-5-methylbenzenecarbothioamide
SMILESCCOC1CCCN(c2ccc(C)cc2C(N)=S)C1
InChIInChI=1S/C15H22N2OS/c1-3-18-12-5-4-8-17(10-12)14-7-6-11(2)9-13(14)15(16)19/h6-7,9,12H,3-5,8,10H2,1-2H3,(H2,16,19)
InChIKeyDGTILAHQTWKGPN-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
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
2-(3-methoxypiperidin-1-yl)-5-methylbenzenecarboximidamide
CID 114017311
2-(3-ethoxypiperidin-1-yl)-5-fluorobenzenecarboximidamide
CID 63668655
2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzenecarbothioamide
CID 107928962
4-bromo-2-(3-propoxypiperidin-1-yl)benzenecarbothioamide
CID 114902998
2-[4-(2-hydroxyethoxy)piperidin-1-yl]-5-methylbenzenecarbothioamide
CID 107929191
4-methyl-2-(3-propoxypiperidin-1-yl)benzenecarboximidamide
CID 62306922
[4-(3-ethoxypiperidin-1-yl)-3-methylphenyl]methanamine
CID 55135292
5-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide
CID 107929367
2-(3-methoxy-4-methylpiperidin-1-yl)-5-methylbenzenecarbothioamide
CID 107929353
2-(3-ethoxypiperidin-1-yl)pyridine-4-carbothioamide
CID 54990298
2-[4-(1-hydroxyethyl)piperidin-1-yl]-5-methylbenzenecarbothioamide
CID 107929374

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypiperidin-1-yl)-5-methylbenzenecarbothioamide?
The IUPAC name of 2-(3-ethoxypiperidin-1-yl)-5-methylbenzenecarbothioamide (CID 107928760) is 2-(3-ethoxypiperidin-1-yl)-5-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(3-ethoxypiperidin-1-yl)-5-methylbenzenecarbothioamide?
The canonical SMILES for 2-(3-ethoxypiperidin-1-yl)-5-methylbenzenecarbothioamide is CCOC1CCCN(c2ccc(C)cc2C(N)=S)C1.
What is the InChIKey of 2-(3-ethoxypiperidin-1-yl)-5-methylbenzenecarbothioamide?
The InChIKey is DGTILAHQTWKGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-3-18-12-5-4-8-17(10-12)14-7-6-11(2)9-13(14)15(16)19/h6-7,9,12H,3-5,8,10H2,1-2H3,(H2,16,19).
What are the key properties of 2-(3-ethoxypiperidin-1-yl)-5-methylbenzenecarbothioamide?
2-(3-ethoxypiperidin-1-yl)-5-methylbenzenecarbothioamide has a molecular weight of 278.42 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypiperidin-1-yl)-5-methylbenzenecarbothioamide is sourced from PubChem (CID 107928760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).