1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide

C15H21FN2OS2 — CID 104792164

IUPAC1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide
SMILESCOc1cccc(CN2CCC(SC)(C(N)=S)CC2)c1F
InChIInChI=1S/C15H21FN2OS2/c1-19-12-5-3-4-11(13(12)16)10-18-8-6-15(21-2,7-9-18)14(17)20/h3-5H,6-10H2,1-2H3,(H2,17,20)
InChIKeyLGBRTBKXQCAJGW-UHFFFAOYSA-N
MW328.48 g/mol
LogP2.82
Rot. Bonds5

About 1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide

1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide (PubChem CID 104792164) has the molecular formula C15H21FN2OS2 and a molecular weight of 328.48 g/mol. Its IUPAC name is 1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide
PubChem CID104792164
Molecular FormulaC15H21FN2OS2
Molecular Weight328.48 g/mol
Exact Mass328.11
IUPAC Name1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide
SMILESCOc1cccc(CN2CCC(SC)(C(N)=S)CC2)c1F
InChIInChI=1S/C15H21FN2OS2/c1-19-12-5-3-4-11(13(12)16)10-18-8-6-15(21-2,7-9-18)14(17)20/h3-5H,6-10H2,1-2H3,(H2,17,20)
InChIKeyLGBRTBKXQCAJGW-UHFFFAOYSA-N
XLogP2.82
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide
CID 102616110
1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile
CID 104792132
1-[(2-fluoro-3-methoxyphenyl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107161826
3-amino-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324318
4-[4-[(2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]butan-1-amine
CID 104791362
(3S,4R)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 104794531
4-chloro-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine
CID 104794846
1-[(2-fluoro-3-methoxyphenyl)methyl]-3-propylazetidin-3-amine
CID 104794950
1-[(2-fluoro-3-methoxyphenyl)methyl]azetidin-3-amine
CID 104792857
3-ethyl-1-[(2-fluoro-3-methoxyphenyl)methyl]azetidin-3-amine
CID 113453903
3-cyclopropyl-1-[(2-fluoro-3-methoxyphenyl)methyl]azetidin-3-amine
CID 113453904
2-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]acetic acid
CID 104792774

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide?
The IUPAC name of 1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide (CID 104792164) is 1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide.
What is the SMILES notation for 1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide?
The canonical SMILES for 1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide is COc1cccc(CN2CCC(SC)(C(N)=S)CC2)c1F.
What is the InChIKey of 1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide?
The InChIKey is LGBRTBKXQCAJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2OS2/c1-19-12-5-3-4-11(13(12)16)10-18-8-6-15(21-2,7-9-18)14(17)20/h3-5H,6-10H2,1-2H3,(H2,17,20).
What are the key properties of 1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide?
1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide has a molecular weight of 328.48 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide is sourced from PubChem (CID 104792164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).