[2-[[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxoethyl] N,N'-diethylcarbamimidothioate

C15H24N8O2S2 — CID 70626081

About [2-[[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxoethyl] N,N'-diethylcarbamimidothioate

[2-[[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxoethyl] N,N'-diethylcarbamimidothioate (PubChem CID 70626081) has the molecular formula C15H24N8O2S2 and a molecular weight of 412.55 g/mol. Its IUPAC name is [2-[[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxoethyl] N,N'-diethylcarbamimidothioate.

Molecular Properties

• Compound Name: [2-[[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxoethyl] N,N'-diethylcarbamimidothioate
• PubChem CID: 70626081
• Molecular Formula: C15H24N8O2S2
• Molecular Weight: 412.55 g/mol
• Exact Mass: 412.15
• IUPAC Name: [2-[[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxoethyl] N,N'-diethylcarbamimidothioate
• SMILES: CC/N=C(\NCC)SCC(=O)NC1C(=O)N2C(c3nn[nH]n3)C(C)(C)S[C@H]12
• InChI: InChI=1S/C15H24N8O2S2/c1-5-16-14(17-6-2)26-7-8(24)18-9-12(25)23-10(11-19-21-22-20-11)15(3,4)27-13(9)23/h9-10,13H,5-7H2,1-4H3,(H,16,17)(H,18,24)(H,19,20,21,22)/t9?,10?,13-/m1/s1
• InChIKey: WXDRCCHBXKFXNP-SRHKJQAYSA-N
• XLogP: 0.14
• TPSA: 128.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.55
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxoethyl] N,N'-diethylcarbamimidothioate?

The IUPAC name of [2-[[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxoethyl] N,N'-diethylcarbamimidothioate (CID 70626081) is [2-[[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxoethyl] N,N'-diethylcarbamimidothioate.

What is the SMILES notation for [2-[[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxoethyl] N,N'-diethylcarbamimidothioate?

The canonical SMILES for [2-[[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxoethyl] N,N'-diethylcarbamimidothioate is CC/N=C(\NCC)SCC(=O)NC1C(=O)N2C(c3nn[nH]n3)C(C)(C)S[C@H]12.

What is the InChIKey of [2-[[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxoethyl] N,N'-diethylcarbamimidothioate?

The InChIKey is WXDRCCHBXKFXNP-SRHKJQAYSA-N. The full InChI is InChI=1S/C15H24N8O2S2/c1-5-16-14(17-6-2)26-7-8(24)18-9-12(25)23-10(11-19-21-22-20-11)15(3,4)27-13(9)23/h9-10,13H,5-7H2,1-4H3,(H,16,17)(H,18,24)(H,19,20,21,22)/t9?,10?,13-/m1/s1.

What are the key properties of [2-[[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxoethyl] N,N'-diethylcarbamimidothioate?

[2-[[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxoethyl] N,N'-diethylcarbamimidothioate has a molecular weight of 412.55 g/mol, XLogP of 0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxoethyl] N,N'-diethylcarbamimidothioate is sourced from PubChem (CID 70626081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).