1,1-dioxo-N-prop-2-enylthian-3-amine

C₈H₁₅NO₂S — CID 63909280

About 1,1-dioxo-N-prop-2-enylthian-3-amine

1,1-dioxo-N-prop-2-enylthian-3-amine (PubChem CID 63909280) has the molecular formula C₈H₁₅NO₂S and a molecular weight of 189.28 g/mol. Its IUPAC name is 1,1-dioxo-N-prop-2-enylthian-3-amine.

Molecular Properties

• Compound Name: 1,1-dioxo-N-prop-2-enylthian-3-amine
• PubChem CID: 63909280
• Molecular Formula: C₈H₁₅NO₂S
• Molecular Weight: 189.28 g/mol
• Exact Mass: 189.08
• IUPAC Name: 1,1-dioxo-N-prop-2-enylthian-3-amine
• SMILES: C=CCNC1CCCS(=O)(=O)C1
• InChI: InChI=1S/C8H15NO2S/c1-2-5-9-8-4-3-6-12(10,11)7-8/h2,8-9H,1,3-7H2
• InChIKey: RRGPTRCJLAZFSC-UHFFFAOYSA-N
• XLogP: 0.34
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	189.28
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-prop-2-enylthian-3-amine?

The IUPAC name of 1,1-dioxo-N-prop-2-enylthian-3-amine (CID 63909280) is 1,1-dioxo-N-prop-2-enylthian-3-amine.

What is the SMILES notation for 1,1-dioxo-N-prop-2-enylthian-3-amine?

The canonical SMILES for 1,1-dioxo-N-prop-2-enylthian-3-amine is C=CCNC1CCCS(=O)(=O)C1.

What is the InChIKey of 1,1-dioxo-N-prop-2-enylthian-3-amine?

The InChIKey is RRGPTRCJLAZFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-2-5-9-8-4-3-6-12(10,11)7-8/h2,8-9H,1,3-7H2.

What are the key properties of 1,1-dioxo-N-prop-2-enylthian-3-amine?

1,1-dioxo-N-prop-2-enylthian-3-amine has a molecular weight of 189.28 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-dioxo-N-prop-2-enylthian-3-amine is sourced from PubChem (CID 63909280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 63909280 — identifiers, structure, computed properties (public domain)

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