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

C7H13N3O2S — CID 136634784

IUPAC(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
InChIInChI=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
InChIKeyOCTHTWBPPKKAPX-WJTODNIASA-N
MW203.27 g/mol
LogP-0.57
Rot. Bonds4

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 CID136634784
Molecular FormulaC7H13N3O2S
Molecular Weight203.27 g/mol
Exact Mass203.07
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
InChIInChI=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
InChIKeyOCTHTWBPPKKAPX-WJTODNIASA-N
XLogP-0.57
TPSA91.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).