3-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzamide

C18H18N2O2S — CID 5341360

IUPAC3-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzamide
SMILESCc1cccc(C(=O)N/N=C/c2ccc(OC3CSC3)cc2)c1
InChIInChI=1S/C18H18N2O2S/c1-13-3-2-4-15(9-13)18(21)20-19-10-14-5-7-16(8-6-14)22-17-11-23-12-17/h2-10,17H,11-12H2,1H3,(H,20,21)/b19-10+
InChIKeyYXHHVQXCYGCYAY-VXLYETTFSA-N
MW326.42 g/mol
LogP3.25
Rot. Bonds5

About 3-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzamide

3-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzamide (PubChem CID 5341360) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzamide
PubChem CID5341360
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name3-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzamide
SMILESCc1cccc(C(=O)N/N=C/c2ccc(OC3CSC3)cc2)c1
InChIInChI=1S/C18H18N2O2S/c1-13-3-2-4-15(9-13)18(21)20-19-10-14-5-7-16(8-6-14)22-17-11-23-12-17/h2-10,17H,11-12H2,1H3,(H,20,21)/b19-10+
InChIKeyYXHHVQXCYGCYAY-VXLYETTFSA-N
XLogP3.25
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[(Z)-(4-hydroxyphenyl)methylideneamino]-3-methylbenzamide
CID 136852017
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-methylbenzamide
CID 135400409
3-methyl-N-[(Z)-(3-methylphenyl)methylideneamino]benzamide
CID 5394581
methyl 2-[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 4036375
[4-[(benzoylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
CID 4244003
3-methyl-N-[(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 916412
3-methyl-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 5417741
3-methyl-N-[(Z)-naphthalen-2-ylmethylideneamino]benzamide
CID 5407114
[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 4071128
N-[(E)-[3-(thietan-3-yloxy)phenyl]methylideneamino]pyridine-4-carboxamide
CID 73254540
N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-3-methylbenzamide
CID 755593
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
CID 3379561

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzamide?
The IUPAC name of 3-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzamide (CID 5341360) is 3-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzamide.
What is the SMILES notation for 3-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzamide?
The canonical SMILES for 3-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzamide is Cc1cccc(C(=O)N/N=C/c2ccc(OC3CSC3)cc2)c1.
What is the InChIKey of 3-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzamide?
The InChIKey is YXHHVQXCYGCYAY-VXLYETTFSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-13-3-2-4-15(9-13)18(21)20-19-10-14-5-7-16(8-6-14)22-17-11-23-12-17/h2-10,17H,11-12H2,1H3,(H,20,21)/b19-10+.
What are the key properties of 3-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzamide?
3-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzamide has a molecular weight of 326.42 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 5341360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).