N'-(1-benzofuran-2-ylmethyl)thiomorpholine-4-carboximidamide

C14H17N3OS — CID 111071397

IUPACN'-(1-benzofuran-2-ylmethyl)thiomorpholine-4-carboximidamide
SMILESN/C(=N\Cc1cc2ccccc2o1)N1CCSCC1
InChIInChI=1S/C14H17N3OS/c15-14(17-5-7-19-8-6-17)16-10-12-9-11-3-1-2-4-13(11)18-12/h1-4,9H,5-8,10H2,(H2,15,16)
InChIKeyWKNCMOKHXQERFW-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.30
Rot. Bonds2

About N'-(1-benzofuran-2-ylmethyl)thiomorpholine-4-carboximidamide

N'-(1-benzofuran-2-ylmethyl)thiomorpholine-4-carboximidamide (PubChem CID 111071397) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is N'-(1-benzofuran-2-ylmethyl)thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-(1-benzofuran-2-ylmethyl)thiomorpholine-4-carboximidamide
PubChem CID111071397
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC NameN'-(1-benzofuran-2-ylmethyl)thiomorpholine-4-carboximidamide
SMILESN/C(=N\Cc1cc2ccccc2o1)N1CCSCC1
InChIInChI=1S/C14H17N3OS/c15-14(17-5-7-19-8-6-17)16-10-12-9-11-3-1-2-4-13(11)18-12/h1-4,9H,5-8,10H2,(H2,15,16)
InChIKeyWKNCMOKHXQERFW-UHFFFAOYSA-N
XLogP2.30
TPSA54.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.30
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'-(1-benzofuran-2-ylmethyl)thiomorpholine-4-carboximidamide?
The IUPAC name of N'-(1-benzofuran-2-ylmethyl)thiomorpholine-4-carboximidamide (CID 111071397) is N'-(1-benzofuran-2-ylmethyl)thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-(1-benzofuran-2-ylmethyl)thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-(1-benzofuran-2-ylmethyl)thiomorpholine-4-carboximidamide is N/C(=N\Cc1cc2ccccc2o1)N1CCSCC1.
What is the InChIKey of N'-(1-benzofuran-2-ylmethyl)thiomorpholine-4-carboximidamide?
The InChIKey is WKNCMOKHXQERFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c15-14(17-5-7-19-8-6-17)16-10-12-9-11-3-1-2-4-13(11)18-12/h1-4,9H,5-8,10H2,(H2,15,16).
What are the key properties of N'-(1-benzofuran-2-ylmethyl)thiomorpholine-4-carboximidamide?
N'-(1-benzofuran-2-ylmethyl)thiomorpholine-4-carboximidamide has a molecular weight of 275.38 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-benzofuran-2-ylmethyl)thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111071397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).