N-[1-[2-[2-(1,3-benzodioxole-5-carbothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylaziridin-1-ium-1-yl]-N-methylbenzenecarbothioamide

C21H23N4O5S3+ — CID 91550552

About N-[1-[2-[2-(1,3-benzodioxole-5-carbothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylaziridin-1-ium-1-yl]-N-methylbenzenecarbothioamide

N-[1-[2-[2-(1,3-benzodioxole-5-carbothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylaziridin-1-ium-1-yl]-N-methylbenzenecarbothioamide (PubChem CID 91550552) has the molecular formula C21H23N4O5S3+ and a molecular weight of 507.64 g/mol. Its IUPAC name is N-[1-[2-[2-(1,3-benzodioxole-5-carbothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylaziridin-1-ium-1-yl]-N-methylbenzenecarbothioamide.

Molecular Properties

• Compound Name: N-[1-[2-[2-(1,3-benzodioxole-5-carbothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylaziridin-1-ium-1-yl]-N-methylbenzenecarbothioamide
• PubChem CID: 91550552
• Molecular Formula: C21H23N4O5S3+
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.08
• IUPAC Name: N-[1-[2-[2-(1,3-benzodioxole-5-carbothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylaziridin-1-ium-1-yl]-N-methylbenzenecarbothioamide
• SMILES: CN(NC(=O)CS(=O)(=O)[N+]1(N(C)C(=S)c2ccccc2)CC1)C(=S)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N4O5S3/c1-23(20(31)16-8-9-17-18(12-16)30-14-29-17)22-19(26)13-33(27,28)25(10-11-25)24(2)21(32)15-6-4-3-5-7-15/h3-9,12H,10-11,13-14H2,1-2H3/p+1
• InChIKey: WEIQEJASIVPFKL-UHFFFAOYSA-O
• XLogP: 1.44
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[2-(1,3-benzodioxole-5-carbothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylaziridin-1-ium-1-yl]-N-methylbenzenecarbothioamide?

The IUPAC name of N-[1-[2-[2-(1,3-benzodioxole-5-carbothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylaziridin-1-ium-1-yl]-N-methylbenzenecarbothioamide (CID 91550552) is N-[1-[2-[2-(1,3-benzodioxole-5-carbothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylaziridin-1-ium-1-yl]-N-methylbenzenecarbothioamide.

What is the SMILES notation for N-[1-[2-[2-(1,3-benzodioxole-5-carbothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylaziridin-1-ium-1-yl]-N-methylbenzenecarbothioamide?

The canonical SMILES for N-[1-[2-[2-(1,3-benzodioxole-5-carbothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylaziridin-1-ium-1-yl]-N-methylbenzenecarbothioamide is CN(NC(=O)CS(=O)(=O)[N+]1(N(C)C(=S)c2ccccc2)CC1)C(=S)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[1-[2-[2-(1,3-benzodioxole-5-carbothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylaziridin-1-ium-1-yl]-N-methylbenzenecarbothioamide?

The InChIKey is WEIQEJASIVPFKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22N4O5S3/c1-23(20(31)16-8-9-17-18(12-16)30-14-29-17)22-19(26)13-33(27,28)25(10-11-25)24(2)21(32)15-6-4-3-5-7-15/h3-9,12H,10-11,13-14H2,1-2H3/p+1.

What are the key properties of N-[1-[2-[2-(1,3-benzodioxole-5-carbothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylaziridin-1-ium-1-yl]-N-methylbenzenecarbothioamide?

N-[1-[2-[2-(1,3-benzodioxole-5-carbothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylaziridin-1-ium-1-yl]-N-methylbenzenecarbothioamide has a molecular weight of 507.64 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[2-(1,3-benzodioxole-5-carbothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylaziridin-1-ium-1-yl]-N-methylbenzenecarbothioamide is sourced from PubChem (CID 91550552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).