4-(3-fluoroanilino)thiane-4-carboxamide

C12H15FN2OS — CID 61319216

IUPAC4-(3-fluoroanilino)thiane-4-carboxamide
SMILESNC(=O)C1(Nc2cccc(F)c2)CCSCC1
InChIInChI=1S/C12H15FN2OS/c13-9-2-1-3-10(8-9)15-12(11(14)16)4-6-17-7-5-12/h1-3,8,15H,4-7H2,(H2,14,16)
InChIKeyWGZGPKZGLPUQND-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.99
Rot. Bonds3

About 4-(3-fluoroanilino)thiane-4-carboxamide

4-(3-fluoroanilino)thiane-4-carboxamide (PubChem CID 61319216) has the molecular formula C12H15FN2OS and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-(3-fluoroanilino)thiane-4-carboxamide.

Molecular Properties

Compound Name4-(3-fluoroanilino)thiane-4-carboxamide
PubChem CID61319216
Molecular FormulaC12H15FN2OS
Molecular Weight254.33 g/mol
Exact Mass254.09
IUPAC Name4-(3-fluoroanilino)thiane-4-carboxamide
SMILESNC(=O)C1(Nc2cccc(F)c2)CCSCC1
InChIInChI=1S/C12H15FN2OS/c13-9-2-1-3-10(8-9)15-12(11(14)16)4-6-17-7-5-12/h1-3,8,15H,4-7H2,(H2,14,16)
InChIKeyWGZGPKZGLPUQND-UHFFFAOYSA-N
XLogP1.99
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(3-fluoroanilino)thiolane-3-carboxylate
CID 54890269
3-(3-fluoroanilino)-5,5-dimethylthiane-3-carboxamide
CID 79958123
4-(4-methylanilino)thiane-4-carboxamide
CID 61318390
4-(3-methylanilino)thiane-4-carboxylic acid
CID 55137542
methyl 1-(3-fluoroanilino)cyclopentane-1-carboxylate
CID 54890364
methyl 1-(3-fluoroanilino)cyclobutane-1-carboxylate
CID 62389643
1-(3-bromoanilino)cyclobutane-1-carboxamide
CID 61006550
1-(3-methylanilino)cyclohexane-1-carboxamide
CID 54892073
1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylic acid
CID 65084949
1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid
CID 64514036
N-[1-(aminomethyl)cyclopentyl]-3-fluoroaniline
CID 65384455
4-(3-methylanilino)-1,1-dioxothiane-4-carboxamide
CID 54983212

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoroanilino)thiane-4-carboxamide?
The IUPAC name of 4-(3-fluoroanilino)thiane-4-carboxamide (CID 61319216) is 4-(3-fluoroanilino)thiane-4-carboxamide.
What is the SMILES notation for 4-(3-fluoroanilino)thiane-4-carboxamide?
The canonical SMILES for 4-(3-fluoroanilino)thiane-4-carboxamide is NC(=O)C1(Nc2cccc(F)c2)CCSCC1.
What is the InChIKey of 4-(3-fluoroanilino)thiane-4-carboxamide?
The InChIKey is WGZGPKZGLPUQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2OS/c13-9-2-1-3-10(8-9)15-12(11(14)16)4-6-17-7-5-12/h1-3,8,15H,4-7H2,(H2,14,16).
What are the key properties of 4-(3-fluoroanilino)thiane-4-carboxamide?
4-(3-fluoroanilino)thiane-4-carboxamide has a molecular weight of 254.33 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoroanilino)thiane-4-carboxamide is sourced from PubChem (CID 61319216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).