(Z)-3-[[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]amino]prop-2-enimidamide

C₇H₁₃N₃O₂S — CID 136634784

About (Z)-3-[[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]amino]prop-2-enimidamide

(Z)-3-[[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]amino]prop-2-enimidamide (PubChem CID 136634784) has the molecular formula C₇H₁₃N₃O₂S and a molecular weight of 203.27 g/mol. Its IUPAC name is (Z)-3-[[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]amino]prop-2-enimidamide.

Molecular Properties

• Compound Name: (Z)-3-[[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]amino]prop-2-enimidamide
• PubChem CID: 136634784
• Molecular Formula: C₇H₁₃N₃O₂S
• Molecular Weight: 203.27 g/mol
• Exact Mass: 203.07
• IUPAC Name: (Z)-3-[[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]amino]prop-2-enimidamide
• SMILES: [H]/N=C(N)/C=C\N[C@H]1CS[C@@H](CO)O1
• InChI: InChI=1S/C7H13N3O2S/c8-5(9)1-2-10-6-4-13-7(3-11)12-6/h1-2,6-7,10-11H,3-4H2,(H3,8,9)/b2-1-/t6-,7+/m1/s1
• InChIKey: OCTHTWBPPKKAPX-WJTODNIASA-N
• XLogP: -0.57
• TPSA: 91.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	203.27
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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 (Z)-3-[[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]amino]prop-2-enimidamide?

The IUPAC name of (Z)-3-[[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]amino]prop-2-enimidamide (CID 136634784) is (Z)-3-[[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]amino]prop-2-enimidamide.

What is the SMILES notation for (Z)-3-[[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]amino]prop-2-enimidamide?

The canonical SMILES for (Z)-3-[[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]amino]prop-2-enimidamide is [H]/N=C(N)/C=C\N[C@H]1CS[C@@H](CO)O1.

What is the InChIKey of (Z)-3-[[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]amino]prop-2-enimidamide?

The InChIKey is OCTHTWBPPKKAPX-WJTODNIASA-N. The full InChI is InChI=1S/C7H13N3O2S/c8-5(9)1-2-10-6-4-13-7(3-11)12-6/h1-2,6-7,10-11H,3-4H2,(H3,8,9)/b2-1-/t6-,7+/m1/s1.

What are the key properties of (Z)-3-[[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]amino]prop-2-enimidamide?

(Z)-3-[[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]amino]prop-2-enimidamide has a molecular weight of 203.27 g/mol, XLogP of -0.57, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]amino]prop-2-enimidamide is sourced from PubChem (CID 136634784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 136634784 — identifiers, structure, computed properties (public domain)

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