4-(2-methylpropanoylamino)-N-(thiophen-3-ylmethylideneamino)benzamide

C16H17N3O2S — CID 4980551

IUPAC4-(2-methylpropanoylamino)-N-(thiophen-3-ylmethylideneamino)benzamide
SMILESCC(C)C(=O)Nc1ccc(C(=O)NN=Cc2ccsc2)cc1
InChIInChI=1S/C16H17N3O2S/c1-11(2)15(20)18-14-5-3-13(4-6-14)16(21)19-17-9-12-7-8-22-10-12/h3-11H,1-2H3,(H,18,20)(H,19,21)
InChIKeySPDYNXHDJNCGIU-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.11
Rot. Bonds5

About 4-(2-methylpropanoylamino)-N-(thiophen-3-ylmethylideneamino)benzamide

4-(2-methylpropanoylamino)-N-(thiophen-3-ylmethylideneamino)benzamide (PubChem CID 4980551) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 4-(2-methylpropanoylamino)-N-(thiophen-3-ylmethylideneamino)benzamide.

Molecular Properties

Compound Name4-(2-methylpropanoylamino)-N-(thiophen-3-ylmethylideneamino)benzamide
PubChem CID4980551
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name4-(2-methylpropanoylamino)-N-(thiophen-3-ylmethylideneamino)benzamide
SMILESCC(C)C(=O)Nc1ccc(C(=O)NN=Cc2ccsc2)cc1
InChIInChI=1S/C16H17N3O2S/c1-11(2)15(20)18-14-5-3-13(4-6-14)16(21)19-17-9-12-7-8-22-10-12/h3-11H,1-2H3,(H,18,20)(H,19,21)
InChIKeySPDYNXHDJNCGIU-UHFFFAOYSA-N
XLogP3.11
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.11
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

4-propan-2-yl-N-(thiophen-3-ylmethylideneamino)benzamide
CID 5155397
4-(propanoylamino)-N-(thiophen-3-ylmethylideneamino)benzamide
CID 4980480
N-(benzylideneamino)-4-(2-methylpropanoylamino)benzamide
CID 4924958
4-(2-methylpropanoylamino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 6245269
N-[(Z)-ethylideneamino]-4-(2-methylpropanoylamino)benzamide
CID 71207836
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-4-(2-methylpropanoylamino)benzamide
CID 137095702
N-(furan-2-ylmethylideneamino)-4-(2-methylpropanoylamino)benzamide
CID 4924959
1-N,4-N-bis[4-(2-methylpropanoylamino)phenyl]benzene-1,4-dicarboxamide
CID 17188207
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(2-methylpropanoylamino)benzamide
CID 135460589
4-[(2Z)-2-(thiophen-3-ylmethylidene)hydrazinyl]benzoic acid
CID 9013174
4-acetamido-N-[(Z)-benzylideneamino]benzamide
CID 5397950
N-[4-(hydrazinecarbonyl)phenyl]-2-methylpropanamide
CID 952336

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropanoylamino)-N-(thiophen-3-ylmethylideneamino)benzamide?
The IUPAC name of 4-(2-methylpropanoylamino)-N-(thiophen-3-ylmethylideneamino)benzamide (CID 4980551) is 4-(2-methylpropanoylamino)-N-(thiophen-3-ylmethylideneamino)benzamide.
What is the SMILES notation for 4-(2-methylpropanoylamino)-N-(thiophen-3-ylmethylideneamino)benzamide?
The canonical SMILES for 4-(2-methylpropanoylamino)-N-(thiophen-3-ylmethylideneamino)benzamide is CC(C)C(=O)Nc1ccc(C(=O)NN=Cc2ccsc2)cc1.
What is the InChIKey of 4-(2-methylpropanoylamino)-N-(thiophen-3-ylmethylideneamino)benzamide?
The InChIKey is SPDYNXHDJNCGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-11(2)15(20)18-14-5-3-13(4-6-14)16(21)19-17-9-12-7-8-22-10-12/h3-11H,1-2H3,(H,18,20)(H,19,21).
What are the key properties of 4-(2-methylpropanoylamino)-N-(thiophen-3-ylmethylideneamino)benzamide?
4-(2-methylpropanoylamino)-N-(thiophen-3-ylmethylideneamino)benzamide has a molecular weight of 315.40 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropanoylamino)-N-(thiophen-3-ylmethylideneamino)benzamide is sourced from PubChem (CID 4980551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).