2-(3-methoxy-3-methylpiperidin-1-yl)-6-methylsulfanylbenzenecarbothioamide

C15H22N2OS2 — CID 107392715

IUPAC2-(3-methoxy-3-methylpiperidin-1-yl)-6-methylsulfanylbenzenecarbothioamide
SMILESCOC1(C)CCCN(c2cccc(SC)c2C(N)=S)C1
InChIInChI=1S/C15H22N2OS2/c1-15(18-2)8-5-9-17(10-15)11-6-4-7-12(20-3)13(11)14(16)19/h4,6-7H,5,8-10H2,1-3H3,(H2,16,19)
InChIKeyZNFJSJPRMMSIFU-UHFFFAOYSA-N
MW310.49 g/mol
LogP3.05
Rot. Bonds4

About 2-(3-methoxy-3-methylpiperidin-1-yl)-6-methylsulfanylbenzenecarbothioamide

2-(3-methoxy-3-methylpiperidin-1-yl)-6-methylsulfanylbenzenecarbothioamide (PubChem CID 107392715) has the molecular formula C15H22N2OS2 and a molecular weight of 310.49 g/mol. Its IUPAC name is 2-(3-methoxy-3-methylpiperidin-1-yl)-6-methylsulfanylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(3-methoxy-3-methylpiperidin-1-yl)-6-methylsulfanylbenzenecarbothioamide
PubChem CID107392715
Molecular FormulaC15H22N2OS2
Molecular Weight310.49 g/mol
Exact Mass310.12
IUPAC Name2-(3-methoxy-3-methylpiperidin-1-yl)-6-methylsulfanylbenzenecarbothioamide
SMILESCOC1(C)CCCN(c2cccc(SC)c2C(N)=S)C1
InChIInChI=1S/C15H22N2OS2/c1-15(18-2)8-5-9-17(10-15)11-6-4-7-12(20-3)13(11)14(16)19/h4,6-7H,5,8-10H2,1-3H3,(H2,16,19)
InChIKeyZNFJSJPRMMSIFU-UHFFFAOYSA-N
XLogP3.05
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-3-methylpiperidin-1-yl)-6-methylsulfanylbenzenecarbothioamide?
The IUPAC name of 2-(3-methoxy-3-methylpiperidin-1-yl)-6-methylsulfanylbenzenecarbothioamide (CID 107392715) is 2-(3-methoxy-3-methylpiperidin-1-yl)-6-methylsulfanylbenzenecarbothioamide.
What is the SMILES notation for 2-(3-methoxy-3-methylpiperidin-1-yl)-6-methylsulfanylbenzenecarbothioamide?
The canonical SMILES for 2-(3-methoxy-3-methylpiperidin-1-yl)-6-methylsulfanylbenzenecarbothioamide is COC1(C)CCCN(c2cccc(SC)c2C(N)=S)C1.
What is the InChIKey of 2-(3-methoxy-3-methylpiperidin-1-yl)-6-methylsulfanylbenzenecarbothioamide?
The InChIKey is ZNFJSJPRMMSIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS2/c1-15(18-2)8-5-9-17(10-15)11-6-4-7-12(20-3)13(11)14(16)19/h4,6-7H,5,8-10H2,1-3H3,(H2,16,19).
What are the key properties of 2-(3-methoxy-3-methylpiperidin-1-yl)-6-methylsulfanylbenzenecarbothioamide?
2-(3-methoxy-3-methylpiperidin-1-yl)-6-methylsulfanylbenzenecarbothioamide has a molecular weight of 310.49 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-3-methylpiperidin-1-yl)-6-methylsulfanylbenzenecarbothioamide is sourced from PubChem (CID 107392715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).