4-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide

C16H23FN2OS — CID 102743968

IUPAC4-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide
SMILESCC1(C)CN(Cc2cc(C(N)=S)ccc2F)CC(C)(C)O1
InChIInChI=1S/C16H23FN2OS/c1-15(2)9-19(10-16(3,4)20-15)8-12-7-11(14(18)21)5-6-13(12)17/h5-7H,8-10H2,1-4H3,(H2,18,21)
InChIKeyTVJDCLDKIVBENP-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.85
Rot. Bonds3

About 4-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide

4-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide (PubChem CID 102743968) has the molecular formula C16H23FN2OS and a molecular weight of 310.44 g/mol. Its IUPAC name is 4-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide
PubChem CID102743968
Molecular FormulaC16H23FN2OS
Molecular Weight310.44 g/mol
Exact Mass310.15
IUPAC Name4-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide
SMILESCC1(C)CN(Cc2cc(C(N)=S)ccc2F)CC(C)(C)O1
InChIInChI=1S/C16H23FN2OS/c1-15(2)9-19(10-16(3,4)20-15)8-12-7-11(14(18)21)5-6-13(12)17/h5-7H,8-10H2,1-4H3,(H2,18,21)
InChIKeyTVJDCLDKIVBENP-UHFFFAOYSA-N
XLogP2.85
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.85
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 4-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide?
The IUPAC name of 4-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide (CID 102743968) is 4-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 4-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide is CC1(C)CN(Cc2cc(C(N)=S)ccc2F)CC(C)(C)O1.
What is the InChIKey of 4-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide?
The InChIKey is TVJDCLDKIVBENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2OS/c1-15(2)9-19(10-16(3,4)20-15)8-12-7-11(14(18)21)5-6-13(12)17/h5-7H,8-10H2,1-4H3,(H2,18,21).
What are the key properties of 4-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide?
4-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide has a molecular weight of 310.44 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 102743968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).