N'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)thiomorpholine-4-carboximidamide

C14H19N3S2 — CID 122096825

IUPACN'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)thiomorpholine-4-carboximidamide
SMILESN/C(=N\CC1CSc2ccccc21)N1CCSCC1
InChIInChI=1S/C14H19N3S2/c15-14(17-5-7-18-8-6-17)16-9-11-10-19-13-4-2-1-3-12(11)13/h1-4,11H,5-10H2,(H2,15,16)
InChIKeyIIRAECSFAJKVDL-UHFFFAOYSA-N
MW293.46 g/mol
LogP2.24
Rot. Bonds2

About N'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)thiomorpholine-4-carboximidamide

N'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)thiomorpholine-4-carboximidamide (PubChem CID 122096825) has the molecular formula C14H19N3S2 and a molecular weight of 293.46 g/mol. Its IUPAC name is N'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)thiomorpholine-4-carboximidamide
PubChem CID122096825
Molecular FormulaC14H19N3S2
Molecular Weight293.46 g/mol
Exact Mass293.10
IUPAC NameN'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)thiomorpholine-4-carboximidamide
SMILESN/C(=N\CC1CSc2ccccc21)N1CCSCC1
InChIInChI=1S/C14H19N3S2/c15-14(17-5-7-18-8-6-17)16-9-11-10-19-13-4-2-1-3-12(11)13/h1-4,11H,5-10H2,(H2,15,16)
InChIKeyIIRAECSFAJKVDL-UHFFFAOYSA-N
XLogP2.24
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 52.24
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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Related Compounds

N'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepane-1-carboximidamide
CID 122096810
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(2-phenylethyl)guanidine
CID 122096836
N'-[(4-benzylthiomorpholin-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 120513742
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanol
CID 124511720
N'-(cyclopentylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 119118574
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 122096821
N'-[(2-ethylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111817688
N'-(2,2-dimethyl-3-phenylpropyl)thiomorpholine-4-carboximidamide
CID 111815528
N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111092631
N'-[(1-phenylcyclopropyl)methyl]thiomorpholine-4-carboximidamide
CID 111038851
N'-[[1-(2-bromophenyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide
CID 111818716
N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide
CID 111031690

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)thiomorpholine-4-carboximidamide?
The IUPAC name of N'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)thiomorpholine-4-carboximidamide (CID 122096825) is N'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)thiomorpholine-4-carboximidamide is N/C(=N\CC1CSc2ccccc21)N1CCSCC1.
What is the InChIKey of N'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)thiomorpholine-4-carboximidamide?
The InChIKey is IIRAECSFAJKVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S2/c15-14(17-5-7-18-8-6-17)16-9-11-10-19-13-4-2-1-3-12(11)13/h1-4,11H,5-10H2,(H2,15,16).
What are the key properties of N'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)thiomorpholine-4-carboximidamide?
N'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)thiomorpholine-4-carboximidamide has a molecular weight of 293.46 g/mol, XLogP of 2.24, 2 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-benzothiophen-3-ylmethyl)thiomorpholine-4-carboximidamide is sourced from PubChem (CID 122096825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).