3-methyl-N-[4-[[(3-methylthiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide

C21H19N3O2S — CID 3304451

IUPAC3-methyl-N-[4-[[(3-methylthiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)NN=Cc3sccc3C)cc2)c1
InChIInChI=1S/C21H19N3O2S/c1-14-4-3-5-17(12-14)20(25)23-18-8-6-16(7-9-18)21(26)24-22-13-19-15(2)10-11-27-19/h3-13H,1-2H3,(H,23,25)(H,24,26)
InChIKeyUIGXHGQUOCOQOL-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.38
Rot. Bonds5

About 3-methyl-N-[4-[[(3-methylthiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide

3-methyl-N-[4-[[(3-methylthiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide (PubChem CID 3304451) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 3-methyl-N-[4-[[(3-methylthiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[4-[[(3-methylthiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide
PubChem CID3304451
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name3-methyl-N-[4-[[(3-methylthiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)NN=Cc3sccc3C)cc2)c1
InChIInChI=1S/C21H19N3O2S/c1-14-4-3-5-17(12-14)20(25)23-18-8-6-16(7-9-18)21(26)24-22-13-19-15(2)10-11-27-19/h3-13H,1-2H3,(H,23,25)(H,24,26)
InChIKeyUIGXHGQUOCOQOL-UHFFFAOYSA-N
XLogP4.38
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.38
H-Bond Donors ≤ 52
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

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
N-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide
CID 135560215
N-[(3-methylthiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 3750911
4-(cyclohexanecarbonylamino)-N-[(3-methylthiophen-2-yl)methylideneamino]benzamide
CID 4509773
N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 5424776
N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-pyrrol-1-ylbenzamide
CID 6875100
3-methyl-N-[4-[[(3-methylbenzoyl)amino]carbamoyl]phenyl]benzamide
CID 3426380
3-methyl-N-[4-[(1-thiophen-2-ylethylideneamino)carbamoyl]phenyl]benzamide
CID 3329054
3-[(4-methylbenzoyl)amino]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 46496179
N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6883293

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[[(3-methylthiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide?
The IUPAC name of 3-methyl-N-[4-[[(3-methylthiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide (CID 3304451) is 3-methyl-N-[4-[[(3-methylthiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 3-methyl-N-[4-[[(3-methylthiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 3-methyl-N-[4-[[(3-methylthiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide is Cc1cccc(C(=O)Nc2ccc(C(=O)NN=Cc3sccc3C)cc2)c1.
What is the InChIKey of 3-methyl-N-[4-[[(3-methylthiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide?
The InChIKey is UIGXHGQUOCOQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-14-4-3-5-17(12-14)20(25)23-18-8-6-16(7-9-18)21(26)24-22-13-19-15(2)10-11-27-19/h3-13H,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 3-methyl-N-[4-[[(3-methylthiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide?
3-methyl-N-[4-[[(3-methylthiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide has a molecular weight of 377.47 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[[(3-methylthiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 3304451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).