tert-butyl N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]-N-(2-methylsulfanylethyl)carbamate

C17H28N4O4S — CID 23231028

About tert-butyl N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]-N-(2-methylsulfanylethyl)carbamate

tert-butyl N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]-N-(2-methylsulfanylethyl)carbamate (PubChem CID 23231028) has the molecular formula C17H28N4O4S and a molecular weight of 384.50 g/mol. Its IUPAC name is tert-butyl N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]-N-(2-methylsulfanylethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]-N-(2-methylsulfanylethyl)carbamate
• PubChem CID: 23231028
• Molecular Formula: C17H28N4O4S
• Molecular Weight: 384.50 g/mol
• Exact Mass: 384.18
• IUPAC Name: tert-butyl N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]-N-(2-methylsulfanylethyl)carbamate
• SMILES: CSCCN(C(=O)OC(C)(C)C)/C(=N/C(=O)OC(C)(C)C)n1cccn1
• InChI: InChI=1S/C17H28N4O4S/c1-16(2,3)24-14(22)19-13(21-10-8-9-18-21)20(11-12-26-7)15(23)25-17(4,5)6/h8-10H,11-12H2,1-7H3/b19-13-
• InChIKey: HWSVSQXJJOPCGS-UYRXBGFRSA-N
• XLogP: 3.62
• TPSA: 86.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.50
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 tert-butyl N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]-N-(2-methylsulfanylethyl)carbamate?

The IUPAC name of tert-butyl N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]-N-(2-methylsulfanylethyl)carbamate (CID 23231028) is tert-butyl N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]-N-(2-methylsulfanylethyl)carbamate.

What is the SMILES notation for tert-butyl N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]-N-(2-methylsulfanylethyl)carbamate?

The canonical SMILES for tert-butyl N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]-N-(2-methylsulfanylethyl)carbamate is CSCCN(C(=O)OC(C)(C)C)/C(=N/C(=O)OC(C)(C)C)n1cccn1.

What is the InChIKey of tert-butyl N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]-N-(2-methylsulfanylethyl)carbamate?

The InChIKey is HWSVSQXJJOPCGS-UYRXBGFRSA-N. The full InChI is InChI=1S/C17H28N4O4S/c1-16(2,3)24-14(22)19-13(21-10-8-9-18-21)20(11-12-26-7)15(23)25-17(4,5)6/h8-10H,11-12H2,1-7H3/b19-13-.

What are the key properties of tert-butyl N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]-N-(2-methylsulfanylethyl)carbamate?

tert-butyl N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]-N-(2-methylsulfanylethyl)carbamate has a molecular weight of 384.50 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]-N-(2-methylsulfanylethyl)carbamate is sourced from PubChem (CID 23231028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).