3-[(3-acetylphenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide

C23H21N3O3S — CID 54111046

IUPAC3-[(3-acetylphenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2)cc1NC(=S)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C23H21N3O3S/c1-15(27)16-7-6-10-19(13-16)25-23(30)26-20-14-17(11-12-21(20)29-2)22(28)24-18-8-4-3-5-9-18/h3-14H,1-2H3,(H,24,28)(H2,25,26,30)
InChIKeyNHCFDUYJFDHWDV-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.96
Rot. Bonds6

About 3-[(3-acetylphenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide

3-[(3-acetylphenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide (PubChem CID 54111046) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 3-[(3-acetylphenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide.

Molecular Properties

Compound Name3-[(3-acetylphenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide
PubChem CID54111046
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name3-[(3-acetylphenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2)cc1NC(=S)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C23H21N3O3S/c1-15(27)16-7-6-10-19(13-16)25-23(30)26-20-14-17(11-12-21(20)29-2)22(28)24-18-8-4-3-5-9-18/h3-14H,1-2H3,(H,24,28)(H2,25,26,30)
InChIKeyNHCFDUYJFDHWDV-UHFFFAOYSA-N
XLogP4.96
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
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

3-[[2-methoxy-5-(phenylcarbamoyl)phenyl]carbamothioylamino]benzoic acid
CID 54445185
3-acetamido-N-(3-acetylphenyl)-4-methoxybenzamide
CID 110764313
3-[(3-cyanophenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide
CID 54153620
1-(3-acetylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)thiourea
CID 2206703
N-(3-methylphenyl)-3-(phenylcarbamothioylamino)benzamide
CID 26164526
3-(cyclopentanecarbonylamino)-4-methoxy-N-phenylbenzamide
CID 70686592
3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide
CID 815886
N-[(3-benzamidophenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 22780287
N-[(3-acetylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 1139342
3-[(2-hydroxy-2-phenylacetyl)amino]-4-methoxy-N-phenylbenzamide
CID 18626235
N-(3-acetamido-4-methoxyphenyl)-3-bromobenzamide
CID 35346015
N-[(3-acetylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2279251

Frequently Asked Questions

What is the IUPAC name of 3-[(3-acetylphenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide?
The IUPAC name of 3-[(3-acetylphenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide (CID 54111046) is 3-[(3-acetylphenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide.
What is the SMILES notation for 3-[(3-acetylphenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide?
The canonical SMILES for 3-[(3-acetylphenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide is COc1ccc(C(=O)Nc2ccccc2)cc1NC(=S)Nc1cccc(C(C)=O)c1.
What is the InChIKey of 3-[(3-acetylphenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide?
The InChIKey is NHCFDUYJFDHWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-15(27)16-7-6-10-19(13-16)25-23(30)26-20-14-17(11-12-21(20)29-2)22(28)24-18-8-4-3-5-9-18/h3-14H,1-2H3,(H,24,28)(H2,25,26,30).
What are the key properties of 3-[(3-acetylphenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide?
3-[(3-acetylphenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide has a molecular weight of 419.51 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 3-[(3-acetylphenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide is sourced from PubChem (CID 54111046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).