N-[(3-cyanophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide

C23H19N3O3S — CID 4952979

IUPACN-[(3-cyanophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
SMILESN#Cc1cccc(NC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)c1
InChIInChI=1S/C23H19N3O3S/c24-16-17-5-4-6-19(15-17)25-23(30)26-22(27)18-9-11-21(12-10-18)29-14-13-28-20-7-2-1-3-8-20/h1-12,15H,13-14H2,(H2,25,26,27,30)
InChIKeyPTLOWPXBRBGEIA-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.14
Rot. Bonds7

About N-[(3-cyanophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide

N-[(3-cyanophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide (PubChem CID 4952979) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[(3-cyanophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
PubChem CID4952979
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC NameN-[(3-cyanophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
SMILESN#Cc1cccc(NC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)c1
InChIInChI=1S/C23H19N3O3S/c24-16-17-5-4-6-19(15-17)25-23(30)26-22(27)18-9-11-21(12-10-18)29-14-13-28-20-7-2-1-3-8-20/h1-12,15H,13-14H2,(H2,25,26,27,30)
InChIKeyPTLOWPXBRBGEIA-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]-3-(2-phenoxyethoxy)benzamide
CID 4955211
4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide
CID 17097060
4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086224
3-bromo-N-[(3-cyanophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17356860
N-[(3-benzamidophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17235202
3-(2-phenoxyethoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4955200
N-[(4-iodophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4952972
3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352
3-bromo-4-butoxy-N-[(3-cyanophenyl)carbamothioyl]benzamide
CID 4956007
4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170023
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953049
4-(2-ethoxyethoxy)-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17112903

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[(3-cyanophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide (CID 4952979) is N-[(3-cyanophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[(3-cyanophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[(3-cyanophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide is N#Cc1cccc(NC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)c1.
What is the InChIKey of N-[(3-cyanophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The InChIKey is PTLOWPXBRBGEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c24-16-17-5-4-6-19(15-17)25-23(30)26-22(27)18-9-11-21(12-10-18)29-14-13-28-20-7-2-1-3-8-20/h1-12,15H,13-14H2,(H2,25,26,27,30).
What are the key properties of N-[(3-cyanophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
N-[(3-cyanophenyl)carbamothioyl]-4-(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]-4-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 4952979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).