4-tert-butyl-N-[(5-chlorothiophen-2-yl)methylideneamino]benzamide

C16H17ClN2OS — CID 3529233

IUPAC4-tert-butyl-N-[(5-chlorothiophen-2-yl)methylideneamino]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NN=Cc2ccc(Cl)s2)cc1
InChIInChI=1S/C16H17ClN2OS/c1-16(2,3)12-6-4-11(5-7-12)15(20)19-18-10-13-8-9-14(17)21-13/h4-10H,1-3H3,(H,19,20)
InChIKeyWLAOZJNUCXBUNL-UHFFFAOYSA-N
MW320.85 g/mol
LogP4.46
Rot. Bonds3

About 4-tert-butyl-N-[(5-chlorothiophen-2-yl)methylideneamino]benzamide

4-tert-butyl-N-[(5-chlorothiophen-2-yl)methylideneamino]benzamide (PubChem CID 3529233) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 4-tert-butyl-N-[(5-chlorothiophen-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(5-chlorothiophen-2-yl)methylideneamino]benzamide
PubChem CID3529233
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name4-tert-butyl-N-[(5-chlorothiophen-2-yl)methylideneamino]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NN=Cc2ccc(Cl)s2)cc1
InChIInChI=1S/C16H17ClN2OS/c1-16(2,3)12-6-4-11(5-7-12)15(20)19-18-10-13-8-9-14(17)21-13/h4-10H,1-3H3,(H,19,20)
InChIKeyWLAOZJNUCXBUNL-UHFFFAOYSA-N
XLogP4.46
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 54.46
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

N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-4-ethoxybenzamide
CID 6020557
4-chloro-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 5416541
methyl N-[(5-chlorothiophen-2-yl)methylideneamino]carbamate
CID 3254663
2-chloro-N-[(5-chlorothiophen-2-yl)methylideneamino]benzamide
CID 4192848
4-methyl-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 5418148
4-fluoro-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]benzamide
CID 124854267
4-tert-butyl-N-[(4-fluorophenyl)methylideneamino]benzamide
CID 679105
4-acetamido-N-[(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 910371
3-chloro-4-methyl-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 126058288
N-[(5-ethylthiophen-2-yl)methylideneamino]-4-methylbenzamide
CID 4188286
N-[(5-methylthiophen-2-yl)methylideneamino]-4-(propanoylamino)benzamide
CID 832654
3-chloro-N-[(5-chlorothiophen-2-yl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 3660779

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(5-chlorothiophen-2-yl)methylideneamino]benzamide?
The IUPAC name of 4-tert-butyl-N-[(5-chlorothiophen-2-yl)methylideneamino]benzamide (CID 3529233) is 4-tert-butyl-N-[(5-chlorothiophen-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(5-chlorothiophen-2-yl)methylideneamino]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(5-chlorothiophen-2-yl)methylideneamino]benzamide is CC(C)(C)c1ccc(C(=O)NN=Cc2ccc(Cl)s2)cc1.
What is the InChIKey of 4-tert-butyl-N-[(5-chlorothiophen-2-yl)methylideneamino]benzamide?
The InChIKey is WLAOZJNUCXBUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-16(2,3)12-6-4-11(5-7-12)15(20)19-18-10-13-8-9-14(17)21-13/h4-10H,1-3H3,(H,19,20).
What are the key properties of 4-tert-butyl-N-[(5-chlorothiophen-2-yl)methylideneamino]benzamide?
4-tert-butyl-N-[(5-chlorothiophen-2-yl)methylideneamino]benzamide has a molecular weight of 320.85 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(5-chlorothiophen-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 3529233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).