N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C21H23N3O3S3 — CID 27955256

About N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 27955256) has the molecular formula C21H23N3O3S3 and a molecular weight of 461.63 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• PubChem CID: 27955256
• Molecular Formula: C21H23N3O3S3
• Molecular Weight: 461.63 g/mol
• Exact Mass: 461.09
• IUPAC Name: N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• SMILES: CCN(Cc1ccc(OC)c(OC)c1)C(=O)CSc1nn(-c2ccccc2)c(=S)s1
• InChI: InChI=1S/C21H23N3O3S3/c1-4-23(13-15-10-11-17(26-2)18(12-15)27-3)19(25)14-29-20-22-24(21(28)30-20)16-8-6-5-7-9-16/h5-12H,4,13-14H2,1-3H3
• InChIKey: HDKXWWKYNGNXAC-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 56.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.63
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 27955256) is N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is CCN(Cc1ccc(OC)c(OC)c1)C(=O)CSc1nn(-c2ccccc2)c(=S)s1.

What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

The InChIKey is HDKXWWKYNGNXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S3/c1-4-23(13-15-10-11-17(26-2)18(12-15)27-3)19(25)14-29-20-22-24(21(28)30-20)16-8-6-5-7-9-16/h5-12H,4,13-14H2,1-3H3.

What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 461.63 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 27955256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).