N'-(2,3-dihydro-1-benzofuran-3-yl)thiomorpholine-4-carboximidamide

C13H17N3OS — CID 86792138

IUPACN'-(2,3-dihydro-1-benzofuran-3-yl)thiomorpholine-4-carboximidamide
SMILESN/C(=N\C1COc2ccccc21)N1CCSCC1
InChIInChI=1S/C13H17N3OS/c14-13(16-5-7-18-8-6-16)15-11-9-17-12-4-2-1-3-10(11)12/h1-4,11H,5-9H2,(H2,14,15)
InChIKeyULSRMCXCDLJTIM-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.48
Rot. Bonds1

About N'-(2,3-dihydro-1-benzofuran-3-yl)thiomorpholine-4-carboximidamide

N'-(2,3-dihydro-1-benzofuran-3-yl)thiomorpholine-4-carboximidamide (PubChem CID 86792138) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is N'-(2,3-dihydro-1-benzofuran-3-yl)thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1-benzofuran-3-yl)thiomorpholine-4-carboximidamide
PubChem CID86792138
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC NameN'-(2,3-dihydro-1-benzofuran-3-yl)thiomorpholine-4-carboximidamide
SMILESN/C(=N\C1COc2ccccc21)N1CCSCC1
InChIInChI=1S/C13H17N3OS/c14-13(16-5-7-18-8-6-16)15-11-9-17-12-4-2-1-3-10(11)12/h1-4,11H,5-9H2,(H2,14,15)
InChIKeyULSRMCXCDLJTIM-UHFFFAOYSA-N
XLogP1.48
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1-benzofuran-3-yl)thiomorpholine-4-carboximidamide?
The IUPAC name of N'-(2,3-dihydro-1-benzofuran-3-yl)thiomorpholine-4-carboximidamide (CID 86792138) is N'-(2,3-dihydro-1-benzofuran-3-yl)thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-(2,3-dihydro-1-benzofuran-3-yl)thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-(2,3-dihydro-1-benzofuran-3-yl)thiomorpholine-4-carboximidamide is N/C(=N\C1COc2ccccc21)N1CCSCC1.
What is the InChIKey of N'-(2,3-dihydro-1-benzofuran-3-yl)thiomorpholine-4-carboximidamide?
The InChIKey is ULSRMCXCDLJTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c14-13(16-5-7-18-8-6-16)15-11-9-17-12-4-2-1-3-10(11)12/h1-4,11H,5-9H2,(H2,14,15).
What are the key properties of N'-(2,3-dihydro-1-benzofuran-3-yl)thiomorpholine-4-carboximidamide?
N'-(2,3-dihydro-1-benzofuran-3-yl)thiomorpholine-4-carboximidamide has a molecular weight of 263.37 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1-benzofuran-3-yl)thiomorpholine-4-carboximidamide is sourced from PubChem (CID 86792138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).