N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-2-sulfanylbenzamide

C17H15N3O2S — CID 108923213

IUPACN-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-2-sulfanylbenzamide
SMILESN#CCC(=O)Nc1ccc(CNC(=O)c2ccccc2S)cc1
InChIInChI=1S/C17H15N3O2S/c18-10-9-16(21)20-13-7-5-12(6-8-13)11-19-17(22)14-3-1-2-4-15(14)23/h1-8,23H,9,11H2,(H,19,22)(H,20,21)
InChIKeyJUDROKSXRKIHSH-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.76
Rot. Bonds5

About N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-2-sulfanylbenzamide

N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-2-sulfanylbenzamide (PubChem CID 108923213) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-2-sulfanylbenzamide.

Molecular Properties

Compound NameN-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-2-sulfanylbenzamide
PubChem CID108923213
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC NameN-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-2-sulfanylbenzamide
SMILESN#CCC(=O)Nc1ccc(CNC(=O)c2ccccc2S)cc1
InChIInChI=1S/C17H15N3O2S/c18-10-9-16(21)20-13-7-5-12(6-8-13)11-19-17(22)14-3-1-2-4-15(14)23/h1-8,23H,9,11H2,(H,19,22)(H,20,21)
InChIKeyJUDROKSXRKIHSH-UHFFFAOYSA-N
XLogP2.76
TPSA81.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-sulfanylbenzamide
CID 108923212
N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-2-hydroxybenzamide
CID 108923117
N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]naphthalene-1-carboxamide
CID 108923199
N-[4-[(carbamoylamino)methyl]phenyl]-2-cyanoacetamide
CID 168523403
2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928
N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide
CID 108923285
2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606
2-cyano-N-[4-(2-phenylethyl)phenyl]acetamide;ethane
CID 145019649
N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4,5-trimethoxybenzamide
CID 108923065
4-[(2-cyanoacetyl)amino]-N-phenylbenzamide
CID 138994514
2-cyano-N-[4-[[[2-(4-ethoxyphenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108923197
N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 108923165

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-2-sulfanylbenzamide?
The IUPAC name of N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-2-sulfanylbenzamide (CID 108923213) is N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-2-sulfanylbenzamide.
What is the SMILES notation for N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-2-sulfanylbenzamide?
The canonical SMILES for N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-2-sulfanylbenzamide is N#CCC(=O)Nc1ccc(CNC(=O)c2ccccc2S)cc1.
What is the InChIKey of N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-2-sulfanylbenzamide?
The InChIKey is JUDROKSXRKIHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c18-10-9-16(21)20-13-7-5-12(6-8-13)11-19-17(22)14-3-1-2-4-15(14)23/h1-8,23H,9,11H2,(H,19,22)(H,20,21).
What are the key properties of N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-2-sulfanylbenzamide?
N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-2-sulfanylbenzamide has a molecular weight of 325.39 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-2-sulfanylbenzamide is sourced from PubChem (CID 108923213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).