N-[(3-methylthiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide

C14H11F3N2OS — CID 3750911

IUPACN-[(3-methylthiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide
SMILESCc1ccsc1C=NNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H11F3N2OS/c1-9-5-6-21-12(9)8-18-19-13(20)10-3-2-4-11(7-10)14(15,16)17/h2-8H,1H3,(H,19,20)
InChIKeyCTSYQOYNYPOCMD-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.84
Rot. Bonds3

About N-[(3-methylthiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide

N-[(3-methylthiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide (PubChem CID 3750911) has the molecular formula C14H11F3N2OS and a molecular weight of 312.32 g/mol. Its IUPAC name is N-[(3-methylthiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3-methylthiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide
PubChem CID3750911
Molecular FormulaC14H11F3N2OS
Molecular Weight312.32 g/mol
Exact Mass312.05
IUPAC NameN-[(3-methylthiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide
SMILESCc1ccsc1C=NNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H11F3N2OS/c1-9-5-6-21-12(9)8-18-19-13(20)10-3-2-4-11(7-10)14(15,16)17/h2-8H,1H3,(H,19,20)
InChIKeyCTSYQOYNYPOCMD-UHFFFAOYSA-N
XLogP3.84
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[(3-methylthiophen-2-yl)methylideneamino]benzamide
CID 910531
3-hydroxy-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]benzamide
CID 6911453
3-(dimethylamino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]benzamide
CID 5455221
3-methyl-N-[4-[[(3-methylthiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide
CID 3304451
N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 135546449
2-hydroxy-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-2,2-diphenylacetamide
CID 6259909
N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 5424776
N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 137080514
N-[(E)-(4-iodophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 21211160
N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 118715804
N-[(3-bromo-2-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 142499236
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 137031731

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylthiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3-methylthiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide (CID 3750911) is N-[(3-methylthiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3-methylthiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3-methylthiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide is Cc1ccsc1C=NNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(3-methylthiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide?
The InChIKey is CTSYQOYNYPOCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2OS/c1-9-5-6-21-12(9)8-18-19-13(20)10-3-2-4-11(7-10)14(15,16)17/h2-8H,1H3,(H,19,20).
What are the key properties of N-[(3-methylthiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide?
N-[(3-methylthiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide has a molecular weight of 312.32 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylthiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 3750911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).