2-(dimethylcarbamoyl)-6-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenolate

C19H22N5O5S- — CID 163996774

About 2-(dimethylcarbamoyl)-6-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenolate

2-(dimethylcarbamoyl)-6-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenolate (PubChem CID 163996774) has the molecular formula C19H22N5O5S- and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-(dimethylcarbamoyl)-6-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenolate.

Molecular Properties

• Compound Name: 2-(dimethylcarbamoyl)-6-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenolate
• PubChem CID: 163996774
• Molecular Formula: C19H22N5O5S-
• Molecular Weight: 432.48 g/mol
• Exact Mass: 432.13
• IUPAC Name: 2-(dimethylcarbamoyl)-6-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenolate
• SMILES: CC[C@@H](/N=C1\NS(=O)(=O)N=C1Nc1cccc(C(=O)N(C)C)c1[O-])c1ccc(C)o1
• InChI: InChI=1S/C19H23N5O5S/c1-5-13(15-10-9-11(2)29-15)20-17-18(23-30(27,28)22-17)21-14-8-6-7-12(16(14)25)19(26)24(3)4/h6-10,13,25H,5H2,1-4H3,(H,20,22)(H,21,23)/p-1/t13-/m1/s1
• InChIKey: XNHRVFGEAAEHMG-CYBMUJFWSA-M
• XLogP: 1.57
• TPSA: 139.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.48
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylcarbamoyl)-6-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenolate?

The IUPAC name of 2-(dimethylcarbamoyl)-6-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenolate (CID 163996774) is 2-(dimethylcarbamoyl)-6-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenolate.

What is the SMILES notation for 2-(dimethylcarbamoyl)-6-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenolate?

The canonical SMILES for 2-(dimethylcarbamoyl)-6-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenolate is CC[C@@H](/N=C1\NS(=O)(=O)N=C1Nc1cccc(C(=O)N(C)C)c1[O-])c1ccc(C)o1.

What is the InChIKey of 2-(dimethylcarbamoyl)-6-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenolate?

The InChIKey is XNHRVFGEAAEHMG-CYBMUJFWSA-M. The full InChI is InChI=1S/C19H23N5O5S/c1-5-13(15-10-9-11(2)29-15)20-17-18(23-30(27,28)22-17)21-14-8-6-7-12(16(14)25)19(26)24(3)4/h6-10,13,25H,5H2,1-4H3,(H,20,22)(H,21,23)/p-1/t13-/m1/s1.

What are the key properties of 2-(dimethylcarbamoyl)-6-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenolate?

2-(dimethylcarbamoyl)-6-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenolate has a molecular weight of 432.48 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylcarbamoyl)-6-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenolate is sourced from PubChem (CID 163996774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).