2-fluoro-6-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide

C14H19FN2OS — CID 107392701

IUPAC2-fluoro-6-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide
SMILESCOC1(C)CCCN(c2cccc(F)c2C(N)=S)C1
InChIInChI=1S/C14H19FN2OS/c1-14(18-2)7-4-8-17(9-14)11-6-3-5-10(15)12(11)13(16)19/h3,5-6H,4,7-9H2,1-2H3,(H2,16,19)
InChIKeyCNRKDYQZAUMJAX-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.47
Rot. Bonds3

About 2-fluoro-6-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide

2-fluoro-6-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide (PubChem CID 107392701) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-fluoro-6-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide
PubChem CID107392701
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC Name2-fluoro-6-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide
SMILESCOC1(C)CCCN(c2cccc(F)c2C(N)=S)C1
InChIInChI=1S/C14H19FN2OS/c1-14(18-2)7-4-8-17(9-14)11-6-3-5-10(15)12(11)13(16)19/h3,5-6H,4,7-9H2,1-2H3,(H2,16,19)
InChIKeyCNRKDYQZAUMJAX-UHFFFAOYSA-N
XLogP2.47
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluoro-6-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide (CID 107392701) is 2-fluoro-6-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide is COC1(C)CCCN(c2cccc(F)c2C(N)=S)C1.
What is the InChIKey of 2-fluoro-6-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide?
The InChIKey is CNRKDYQZAUMJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2OS/c1-14(18-2)7-4-8-17(9-14)11-6-3-5-10(15)12(11)13(16)19/h3,5-6H,4,7-9H2,1-2H3,(H2,16,19).
What are the key properties of 2-fluoro-6-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide?
2-fluoro-6-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide has a molecular weight of 282.38 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 107392701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).