2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide

C31H29N3O4S2 — CID 19317367

About 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide (PubChem CID 19317367) has the molecular formula C31H29N3O4S2 and a molecular weight of 571.72 g/mol. Its IUPAC name is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide
• PubChem CID: 19317367
• Molecular Formula: C31H29N3O4S2
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.16
• IUPAC Name: 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide
• SMILES: COc1ccc(NC(=O)C(Sc2cccc(NC(=S)Nc3ccc(C(C)=O)cc3)c2)c2ccccc2)c(OC)c1
• InChI: InChI=1S/C31H29N3O4S2/c1-20(35)21-12-14-23(15-13-21)32-31(39)33-24-10-7-11-26(18-24)40-29(22-8-5-4-6-9-22)30(36)34-27-17-16-25(37-2)19-28(27)38-3/h4-19,29H,1-3H3,(H,34,36)(H2,32,33,39)
• InChIKey: RWMASMIPPQZWTD-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide?

The IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide (CID 19317367) is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide.

What is the SMILES notation for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide?

The canonical SMILES for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide is COc1ccc(NC(=O)C(Sc2cccc(NC(=S)Nc3ccc(C(C)=O)cc3)c2)c2ccccc2)c(OC)c1.

What is the InChIKey of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide?

The InChIKey is RWMASMIPPQZWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4S2/c1-20(35)21-12-14-23(15-13-21)32-31(39)33-24-10-7-11-26(18-24)40-29(22-8-5-4-6-9-22)30(36)34-27-17-16-25(37-2)19-28(27)38-3/h4-19,29H,1-3H3,(H,34,36)(H2,32,33,39).

What are the key properties of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide?

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide has a molecular weight of 571.72 g/mol, XLogP of 7.19, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide is sourced from PubChem (CID 19317367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).