N-ethyl-N-(2-methylprop-2-enyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C13H22N4OS2 — CID 16516203

About N-ethyl-N-(2-methylprop-2-enyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-ethyl-N-(2-methylprop-2-enyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 16516203) has the molecular formula C13H22N4OS2 and a molecular weight of 314.48 g/mol. Its IUPAC name is N-ethyl-N-(2-methylprop-2-enyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-ethyl-N-(2-methylprop-2-enyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 16516203
• Molecular Formula: C13H22N4OS2
• Molecular Weight: 314.48 g/mol
• Exact Mass: 314.12
• IUPAC Name: N-ethyl-N-(2-methylprop-2-enyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: C=C(C)CN(CC)C(=O)CSc1nnc(NC(C)C)s1
• InChI: InChI=1S/C13H22N4OS2/c1-6-17(7-9(2)3)11(18)8-19-13-16-15-12(20-13)14-10(4)5/h10H,2,6-8H2,1,3-5H3,(H,14,15)
• InChIKey: JRUNDRODHSBHPK-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.48
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2-methylprop-2-enyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-ethyl-N-(2-methylprop-2-enyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 16516203) is N-ethyl-N-(2-methylprop-2-enyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-ethyl-N-(2-methylprop-2-enyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-ethyl-N-(2-methylprop-2-enyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is C=C(C)CN(CC)C(=O)CSc1nnc(NC(C)C)s1.

What is the InChIKey of N-ethyl-N-(2-methylprop-2-enyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is JRUNDRODHSBHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS2/c1-6-17(7-9(2)3)11(18)8-19-13-16-15-12(20-13)14-10(4)5/h10H,2,6-8H2,1,3-5H3,(H,14,15).

What are the key properties of N-ethyl-N-(2-methylprop-2-enyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-ethyl-N-(2-methylprop-2-enyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 314.48 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-(2-methylprop-2-enyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 16516203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).