2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methoxyphenyl)acetamide

C24H23N3O3S2 — CID 19317227

IUPAC2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1cccc(NC(=S)Nc2ccc(C(C)=O)cc2)c1
InChIInChI=1S/C24H23N3O3S2/c1-16(28)17-10-12-18(13-11-17)25-24(31)26-19-6-5-7-20(14-19)32-15-23(29)27-21-8-3-4-9-22(21)30-2/h3-14H,15H2,1-2H3,(H,27,29)(H2,25,26,31)
InChIKeyNBMYRFZVGDRMDW-UHFFFAOYSA-N
MW465.60 g/mol
LogP5.44
Rot. Bonds8

About 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methoxyphenyl)acetamide

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methoxyphenyl)acetamide (PubChem CID 19317227) has the molecular formula C24H23N3O3S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methoxyphenyl)acetamide
PubChem CID19317227
Molecular FormulaC24H23N3O3S2
Molecular Weight465.60 g/mol
Exact Mass465.12
IUPAC Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1cccc(NC(=S)Nc2ccc(C(C)=O)cc2)c1
InChIInChI=1S/C24H23N3O3S2/c1-16(28)17-10-12-18(13-11-17)25-24(31)26-19-6-5-7-20(14-19)32-15-23(29)27-21-8-3-4-9-22(21)30-2/h3-14H,15H2,1-2H3,(H,27,29)(H2,25,26,31)
InChIKeyNBMYRFZVGDRMDW-UHFFFAOYSA-N
XLogP5.44
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 19317237
N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316907
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methylphenyl)acetamide
CID 19316923
N-(4-acetamidophenyl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19317247
1-(4-acetylphenyl)-3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea
CID 19300127
N-(4-butoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316952
N-(5-chloro-2-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316382
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-4-ylacetamide
CID 19318230
N-(5-chloro-2-methylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316911
2,6-dimethoxy-N-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18907954
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 19317209
N-(5-chloro-2-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316670

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methoxyphenyl)acetamide (CID 19317227) is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CSc1cccc(NC(=S)Nc2ccc(C(C)=O)cc2)c1.
What is the InChIKey of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methoxyphenyl)acetamide?
The InChIKey is NBMYRFZVGDRMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S2/c1-16(28)17-10-12-18(13-11-17)25-24(31)26-19-6-5-7-20(14-19)32-15-23(29)27-21-8-3-4-9-22(21)30-2/h3-14H,15H2,1-2H3,(H,27,29)(H2,25,26,31).
What are the key properties of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methoxyphenyl)acetamide?
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methoxyphenyl)acetamide has a molecular weight of 465.60 g/mol, XLogP of 5.44, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 19317227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).