3-amino-N-(thian-4-yl)-4-(trifluoromethoxy)benzamide

C13H15F3N2O2S — CID 116629037

IUPAC3-amino-N-(thian-4-yl)-4-(trifluoromethoxy)benzamide
SMILESNc1cc(C(=O)NC2CCSCC2)ccc1OC(F)(F)F
InChIInChI=1S/C13H15F3N2O2S/c14-13(15,16)20-11-2-1-8(7-10(11)17)12(19)18-9-3-5-21-6-4-9/h1-2,7,9H,3-6,17H2,(H,18,19)
InChIKeyFGYKBTDWADCLBY-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.79
Rot. Bonds3

About 3-amino-N-(thian-4-yl)-4-(trifluoromethoxy)benzamide

3-amino-N-(thian-4-yl)-4-(trifluoromethoxy)benzamide (PubChem CID 116629037) has the molecular formula C13H15F3N2O2S and a molecular weight of 320.34 g/mol. Its IUPAC name is 3-amino-N-(thian-4-yl)-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-amino-N-(thian-4-yl)-4-(trifluoromethoxy)benzamide
PubChem CID116629037
Molecular FormulaC13H15F3N2O2S
Molecular Weight320.34 g/mol
Exact Mass320.08
IUPAC Name3-amino-N-(thian-4-yl)-4-(trifluoromethoxy)benzamide
SMILESNc1cc(C(=O)NC2CCSCC2)ccc1OC(F)(F)F
InChIInChI=1S/C13H15F3N2O2S/c14-13(15,16)20-11-2-1-8(7-10(11)17)12(19)18-9-3-5-21-6-4-9/h1-2,7,9H,3-6,17H2,(H,18,19)
InChIKeyFGYKBTDWADCLBY-UHFFFAOYSA-N
XLogP2.79
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(1-cyclopropylethyl)-4-(trifluoromethoxy)benzamide
CID 116628580
3-amino-N-methyl-4-(trifluoromethoxy)benzamide
CID 116628466
3-amino-N-(cyclobutylmethyl)-4-(trifluoromethoxy)benzamide
CID 116628568
3-amino-N-cyclopentyl-4-(2,2,2-trifluoroethoxy)benzamide
CID 171933201
3-amino-N-(1-cyclopropylpropan-2-yl)-4-(trifluoromethoxy)benzamide
CID 116628865
3-amino-N-piperidin-1-yl-4-(trifluoromethoxy)benzamide
CID 116628965
3-amino-N-(1-methylcyclopentyl)-4-(trifluoromethoxy)benzamide
CID 116628775
1-[3-amino-4-(trifluoromethoxy)phenyl]ethanone
CID 170997628
3-amino-N-cyclobutyl-4-(trifluoromethyl)benzamide
CID 146047094
3-amino-N-cyclohexyl-4-ethoxybenzamide
CID 28689929
3-amino-4-ethoxy-N-(4-hydroxycyclohexyl)benzamide
CID 61089801
3-amino-N-(3,3-difluorocyclobutyl)-4-methoxybenzamide
CID 171933111

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(thian-4-yl)-4-(trifluoromethoxy)benzamide?
The IUPAC name of 3-amino-N-(thian-4-yl)-4-(trifluoromethoxy)benzamide (CID 116629037) is 3-amino-N-(thian-4-yl)-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-amino-N-(thian-4-yl)-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-amino-N-(thian-4-yl)-4-(trifluoromethoxy)benzamide is Nc1cc(C(=O)NC2CCSCC2)ccc1OC(F)(F)F.
What is the InChIKey of 3-amino-N-(thian-4-yl)-4-(trifluoromethoxy)benzamide?
The InChIKey is FGYKBTDWADCLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2S/c14-13(15,16)20-11-2-1-8(7-10(11)17)12(19)18-9-3-5-21-6-4-9/h1-2,7,9H,3-6,17H2,(H,18,19).
What are the key properties of 3-amino-N-(thian-4-yl)-4-(trifluoromethoxy)benzamide?
3-amino-N-(thian-4-yl)-4-(trifluoromethoxy)benzamide has a molecular weight of 320.34 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(thian-4-yl)-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 116629037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).