N-[(4-anilinophenyl)carbamothioyl]-2-ethoxybenzamide

C22H21N3O2S — CID 4926669

IUPACN-[(4-anilinophenyl)carbamothioyl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NC(=S)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C22H21N3O2S/c1-2-27-20-11-7-6-10-19(20)21(26)25-22(28)24-18-14-12-17(13-15-18)23-16-8-4-3-5-9-16/h3-15,23H,2H2,1H3,(H2,24,25,26,28)
InChIKeyMBOSRKOLNJTLIK-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.96
Rot. Bonds6

About N-[(4-anilinophenyl)carbamothioyl]-2-ethoxybenzamide

N-[(4-anilinophenyl)carbamothioyl]-2-ethoxybenzamide (PubChem CID 4926669) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is N-[(4-anilinophenyl)carbamothioyl]-2-ethoxybenzamide.

Molecular Properties

Compound NameN-[(4-anilinophenyl)carbamothioyl]-2-ethoxybenzamide
PubChem CID4926669
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC NameN-[(4-anilinophenyl)carbamothioyl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NC(=S)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C22H21N3O2S/c1-2-27-20-11-7-6-10-19(20)21(26)25-22(28)24-18-14-12-17(13-15-18)23-16-8-4-3-5-9-16/h3-15,23H,2H2,1H3,(H2,24,25,26,28)
InChIKeyMBOSRKOLNJTLIK-UHFFFAOYSA-N
XLogP4.96
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-N-[(4-iodophenyl)carbamothioyl]benzamide
CID 4926674
N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 17202756
N-[4-[(2-ethoxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 17251773
N-[(3-benzamidophenyl)carbamothioyl]-2-ethoxybenzamide
CID 17235160
2-ethoxy-N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17130749
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-ethoxybenzamide
CID 4926667
2-ethoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154886
2-ethoxy-N-[4-[(2-ethoxybenzoyl)amino]phenyl]benzamide
CID 1011206
N-[(3-ethoxyphenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 17098406
2-ethoxy-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17197719
N-[(4-acetamidophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954528
N-[(4-methoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948583

Frequently Asked Questions

What is the IUPAC name of N-[(4-anilinophenyl)carbamothioyl]-2-ethoxybenzamide?
The IUPAC name of N-[(4-anilinophenyl)carbamothioyl]-2-ethoxybenzamide (CID 4926669) is N-[(4-anilinophenyl)carbamothioyl]-2-ethoxybenzamide.
What is the SMILES notation for N-[(4-anilinophenyl)carbamothioyl]-2-ethoxybenzamide?
The canonical SMILES for N-[(4-anilinophenyl)carbamothioyl]-2-ethoxybenzamide is CCOc1ccccc1C(=O)NC(=S)Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of N-[(4-anilinophenyl)carbamothioyl]-2-ethoxybenzamide?
The InChIKey is MBOSRKOLNJTLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-2-27-20-11-7-6-10-19(20)21(26)25-22(28)24-18-14-12-17(13-15-18)23-16-8-4-3-5-9-16/h3-15,23H,2H2,1H3,(H2,24,25,26,28).
What are the key properties of N-[(4-anilinophenyl)carbamothioyl]-2-ethoxybenzamide?
N-[(4-anilinophenyl)carbamothioyl]-2-ethoxybenzamide has a molecular weight of 391.50 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-anilinophenyl)carbamothioyl]-2-ethoxybenzamide is sourced from PubChem (CID 4926669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).