3-(3-fluoroanilino)-5,5-dimethylthiane-3-carboxamide

C14H19FN2OS — CID 79958123

IUPAC3-(3-fluoroanilino)-5,5-dimethylthiane-3-carboxamide
SMILESCC1(C)CSCC(Nc2cccc(F)c2)(C(N)=O)C1
InChIInChI=1S/C14H19FN2OS/c1-13(2)7-14(12(16)18,9-19-8-13)17-11-5-3-4-10(15)6-11/h3-6,17H,7-9H2,1-2H3,(H2,16,18)
InChIKeyFULNKFABNKGAKW-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.62
Rot. Bonds3

About 3-(3-fluoroanilino)-5,5-dimethylthiane-3-carboxamide

3-(3-fluoroanilino)-5,5-dimethylthiane-3-carboxamide (PubChem CID 79958123) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-(3-fluoroanilino)-5,5-dimethylthiane-3-carboxamide.

Molecular Properties

Compound Name3-(3-fluoroanilino)-5,5-dimethylthiane-3-carboxamide
PubChem CID79958123
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC Name3-(3-fluoroanilino)-5,5-dimethylthiane-3-carboxamide
SMILESCC1(C)CSCC(Nc2cccc(F)c2)(C(N)=O)C1
InChIInChI=1S/C14H19FN2OS/c1-13(2)7-14(12(16)18,9-19-8-13)17-11-5-3-4-10(15)6-11/h3-6,17H,7-9H2,1-2H3,(H2,16,18)
InChIKeyFULNKFABNKGAKW-UHFFFAOYSA-N
XLogP2.62
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-fluoroanilino)thiane-4-carboxamide
CID 61319216
methyl 5,5-dimethyl-3-(3-methylanilino)thiane-3-carboxylate
CID 79947429
methyl 3-(3-fluoroanilino)thiolane-3-carboxylate
CID 54890269
methyl 1-(3-fluoroanilino)cyclobutane-1-carboxylate
CID 62389643
methyl 1-(3-fluoroanilino)cyclopentane-1-carboxylate
CID 54890364
1-(3-fluoroanilino)-3,5-dimethylcyclohexane-1-carboxylic acid
CID 64752284
3-(3-fluoroanilino)bicyclo[1.1.1]pentane-1-carboxylic acid
CID 171099883
[1-(3-fluoroanilino)-3,3,5,5-tetramethylcyclohexyl]methanol
CID 103961232
1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid
CID 64514036
1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylic acid
CID 65084949
3-(3-fluoroanilino)-N-methylpyrrolidine-3-carboxamide;hydrochloride
CID 171697164
3-methyl-1-(3-methylanilino)cyclobutane-1-carboxamide
CID 103563298

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoroanilino)-5,5-dimethylthiane-3-carboxamide?
The IUPAC name of 3-(3-fluoroanilino)-5,5-dimethylthiane-3-carboxamide (CID 79958123) is 3-(3-fluoroanilino)-5,5-dimethylthiane-3-carboxamide.
What is the SMILES notation for 3-(3-fluoroanilino)-5,5-dimethylthiane-3-carboxamide?
The canonical SMILES for 3-(3-fluoroanilino)-5,5-dimethylthiane-3-carboxamide is CC1(C)CSCC(Nc2cccc(F)c2)(C(N)=O)C1.
What is the InChIKey of 3-(3-fluoroanilino)-5,5-dimethylthiane-3-carboxamide?
The InChIKey is FULNKFABNKGAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2OS/c1-13(2)7-14(12(16)18,9-19-8-13)17-11-5-3-4-10(15)6-11/h3-6,17H,7-9H2,1-2H3,(H2,16,18).
What are the key properties of 3-(3-fluoroanilino)-5,5-dimethylthiane-3-carboxamide?
3-(3-fluoroanilino)-5,5-dimethylthiane-3-carboxamide has a molecular weight of 282.38 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoroanilino)-5,5-dimethylthiane-3-carboxamide is sourced from PubChem (CID 79958123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).