N-[(3-cyanophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide

C23H19N3O3S — CID 4955211

IUPACN-[(3-cyanophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
SMILESN#Cc1cccc(NC(=S)NC(=O)c2cccc(OCCOc3ccccc3)c2)c1
InChIInChI=1S/C23H19N3O3S/c24-16-17-6-4-8-19(14-17)25-23(30)26-22(27)18-7-5-11-21(15-18)29-13-12-28-20-9-2-1-3-10-20/h1-11,14-15H,12-13H2,(H2,25,26,27,30)
InChIKeyMYJNQABJGAVUCZ-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.14
Rot. Bonds7

About N-[(3-cyanophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide

N-[(3-cyanophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide (PubChem CID 4955211) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[(3-cyanophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
PubChem CID4955211
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC NameN-[(3-cyanophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
SMILESN#Cc1cccc(NC(=S)NC(=O)c2cccc(OCCOc3ccccc3)c2)c1
InChIInChI=1S/C23H19N3O3S/c24-16-17-6-4-8-19(14-17)25-23(30)26-22(27)18-7-5-11-21(15-18)29-13-12-28-20-9-2-1-3-10-20/h1-11,14-15H,12-13H2,(H2,25,26,27,30)
InChIKeyMYJNQABJGAVUCZ-UHFFFAOYSA-N
XLogP4.14
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-cyanophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4952979
3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352
N-[(4-hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955179
3-(2-phenoxyethoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4955200
N-(2-methoxyethyl)-3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17219311
N-[(4-nitrophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955249
3-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87470907
3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43878045
3-bromo-N-[(3-cyanophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17356860
N-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide
CID 54781287
3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17134789
3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170062

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[(3-cyanophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide (CID 4955211) is N-[(3-cyanophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[(3-cyanophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[(3-cyanophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide is N#Cc1cccc(NC(=S)NC(=O)c2cccc(OCCOc3ccccc3)c2)c1.
What is the InChIKey of N-[(3-cyanophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
The InChIKey is MYJNQABJGAVUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c24-16-17-6-4-8-19(14-17)25-23(30)26-22(27)18-7-5-11-21(15-18)29-13-12-28-20-9-2-1-3-10-20/h1-11,14-15H,12-13H2,(H2,25,26,27,30).
What are the key properties of N-[(3-cyanophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
N-[(3-cyanophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide has a molecular weight of 417.49 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 4955211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).