2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide

C22H23N5O2S3 — CID 19318246

About 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 19318246) has the molecular formula C22H23N5O2S3 and a molecular weight of 485.66 g/mol. Its IUPAC name is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
• PubChem CID: 19318246
• Molecular Formula: C22H23N5O2S3
• Molecular Weight: 485.66 g/mol
• Exact Mass: 485.10
• IUPAC Name: 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
• SMILES: CCC(Sc1cccc(NC(=S)Nc2ccc(C(C)=O)cc2)c1)C(=O)Nc1nnc(C)s1
• InChI: InChI=1S/C22H23N5O2S3/c1-4-19(20(29)25-22-27-26-14(3)31-22)32-18-7-5-6-17(12-18)24-21(30)23-16-10-8-15(9-11-16)13(2)28/h5-12,19H,4H2,1-3H3,(H2,23,24,30)(H,25,27,29)
• InChIKey: CBBBUDSYWFNIBB-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 96.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.66
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide?

The IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide (CID 19318246) is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide.

What is the SMILES notation for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide?

The canonical SMILES for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide is CCC(Sc1cccc(NC(=S)Nc2ccc(C(C)=O)cc2)c1)C(=O)Nc1nnc(C)s1.

What is the InChIKey of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide?

The InChIKey is CBBBUDSYWFNIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S3/c1-4-19(20(29)25-22-27-26-14(3)31-22)32-18-7-5-6-17(12-18)24-21(30)23-16-10-8-15(9-11-16)13(2)28/h5-12,19H,4H2,1-3H3,(H2,23,24,30)(H,25,27,29).

What are the key properties of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide?

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 485.66 g/mol, XLogP of 5.37, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 19318246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).