2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1,1-dioxothiolan-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C18H27IN4O4S — CID 111893926

About 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1,1-dioxothiolan-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1,1-dioxothiolan-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111893926) has the molecular formula C18H27IN4O4S and a molecular weight of 522.41 g/mol. Its IUPAC name is 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1,1-dioxothiolan-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1,1-dioxothiolan-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 111893926
• Molecular Formula: C18H27IN4O4S
• Molecular Weight: 522.41 g/mol
• Exact Mass: 522.08
• IUPAC Name: 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1,1-dioxothiolan-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CN(C)C(=O)C/N=C(\NC1CCS(=O)(=O)C1)NC1CCOc2ccccc21.I
• InChI: InChI=1S/C18H26N4O4S.HI/c1-22(2)17(23)11-19-18(20-13-8-10-27(24,25)12-13)21-15-7-9-26-16-6-4-3-5-14(15)16;/h3-6,13,15H,7-12H2,1-2H3,(H2,19,20,21);1H
• InChIKey: LRDSEPSXZUWAHA-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 100.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.41
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1,1-dioxothiolan-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1,1-dioxothiolan-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111893926) is 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1,1-dioxothiolan-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1,1-dioxothiolan-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1,1-dioxothiolan-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NC1CCS(=O)(=O)C1)NC1CCOc2ccccc21.I.

What is the InChIKey of 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1,1-dioxothiolan-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is LRDSEPSXZUWAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4S.HI/c1-22(2)17(23)11-19-18(20-13-8-10-27(24,25)12-13)21-15-7-9-26-16-6-4-3-5-14(15)16;/h3-6,13,15H,7-12H2,1-2H3,(H2,19,20,21);1H.

What are the key properties of 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1,1-dioxothiolan-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1,1-dioxothiolan-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 522.41 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1,1-dioxothiolan-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111893926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).