N-[(3,4-dimethoxyphenyl)carbamothioyl]-2,2-diphenylacetamide

C23H22N2O3S — CID 54781270

IUPACN-[(3,4-dimethoxyphenyl)carbamothioyl]-2,2-diphenylacetamide
SMILESCOc1ccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cc1OC
InChIInChI=1S/C23H22N2O3S/c1-27-19-14-13-18(15-20(19)28-2)24-23(29)25-22(26)21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-15,21H,1-2H3,(H2,24,25,26,29)
InChIKeyGAKSFKMVCAYAGE-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.35
Rot. Bonds6

About N-[(3,4-dimethoxyphenyl)carbamothioyl]-2,2-diphenylacetamide

N-[(3,4-dimethoxyphenyl)carbamothioyl]-2,2-diphenylacetamide (PubChem CID 54781270) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)carbamothioyl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)carbamothioyl]-2,2-diphenylacetamide
PubChem CID54781270
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC NameN-[(3,4-dimethoxyphenyl)carbamothioyl]-2,2-diphenylacetamide
SMILESCOc1ccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cc1OC
InChIInChI=1S/C23H22N2O3S/c1-27-19-14-13-18(15-20(19)28-2)24-23(29)25-22(26)21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-15,21H,1-2H3,(H2,24,25,26,29)
InChIKeyGAKSFKMVCAYAGE-UHFFFAOYSA-N
XLogP4.35
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[4-[(2,2-diphenylacetyl)carbamothioylamino]-2-methoxyphenyl]benzamide
CID 17317115
methyl 4-[(2,2-diphenylacetyl)carbamothioylamino]benzoate
CID 1048113
N-[(4-hydroxyphenyl)carbamothioyl]-2,2-diphenylacetamide
CID 4630986
N-[(3-acetylphenyl)carbamothioyl]-2,2-diphenylacetamide
CID 1346261
2-amino-N-(3,4-dimethoxyphenyl)-2-phenylacetamide
CID 24703599
2-chloro-5-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid
CID 1329168
N-[(4-fluorophenyl)carbamothioyl]-2,2-diphenylacetamide
CID 1048111
N-[[4-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]carbamothioyl]propanamide
CID 4634604
N-[(3-bromophenyl)carbamothioyl]-2,2-diphenylacetamide
CID 17252411
N-[3-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]-2,2-dimethylpropanamide
CID 17204695
3-[(2,2-diphenylacetyl)carbamothioylamino]-N-methylbenzamide
CID 17233208
3-amino-N-(3,4-dimethoxyphenyl)-2-methyl-3-phenylpropanamide
CID 119673644

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)carbamothioyl]-2,2-diphenylacetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)carbamothioyl]-2,2-diphenylacetamide (CID 54781270) is N-[(3,4-dimethoxyphenyl)carbamothioyl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)carbamothioyl]-2,2-diphenylacetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)carbamothioyl]-2,2-diphenylacetamide is COc1ccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)carbamothioyl]-2,2-diphenylacetamide?
The InChIKey is GAKSFKMVCAYAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-27-19-14-13-18(15-20(19)28-2)24-23(29)25-22(26)21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-15,21H,1-2H3,(H2,24,25,26,29).
What are the key properties of N-[(3,4-dimethoxyphenyl)carbamothioyl]-2,2-diphenylacetamide?
N-[(3,4-dimethoxyphenyl)carbamothioyl]-2,2-diphenylacetamide has a molecular weight of 406.51 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)carbamothioyl]-2,2-diphenylacetamide is sourced from PubChem (CID 54781270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).