2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide

C18H20N6O3S — CID 9263781

About 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide

2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide (PubChem CID 9263781) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
• PubChem CID: 9263781
• Molecular Formula: C18H20N6O3S
• Molecular Weight: 400.46 g/mol
• Exact Mass: 400.13
• IUPAC Name: 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
• SMILES: Cc1nnc(SCC(=O)NN2C(=O)N[C@](C)(c3ccccc3)C2=O)n1C1CC1
• InChI: InChI=1S/C18H20N6O3S/c1-11-20-21-17(23(11)13-8-9-13)28-10-14(25)22-24-15(26)18(2,19-16(24)27)12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3,(H,19,27)(H,22,25)/t18-/m1/s1
• InChIKey: KSVSQFPWURQTBG-GOSISDBHSA-N
• XLogP: 1.51
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.46
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide?

The IUPAC name of 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide (CID 9263781) is 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide.

What is the SMILES notation for 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide?

The canonical SMILES for 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide is Cc1nnc(SCC(=O)NN2C(=O)N[C@](C)(c3ccccc3)C2=O)n1C1CC1.

What is the InChIKey of 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide?

The InChIKey is KSVSQFPWURQTBG-GOSISDBHSA-N. The full InChI is InChI=1S/C18H20N6O3S/c1-11-20-21-17(23(11)13-8-9-13)28-10-14(25)22-24-15(26)18(2,19-16(24)27)12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3,(H,19,27)(H,22,25)/t18-/m1/s1.

What are the key properties of 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide?

2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide has a molecular weight of 400.46 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide is sourced from PubChem (CID 9263781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).