N'-[(2-ethylphenyl)methyl]thiomorpholine-4-carboximidamide

C14H21N3S — CID 111817688

IUPACN'-[(2-ethylphenyl)methyl]thiomorpholine-4-carboximidamide
SMILESCCc1ccccc1C/N=C(\N)N1CCSCC1
InChIInChI=1S/C14H21N3S/c1-2-12-5-3-4-6-13(12)11-16-14(15)17-7-9-18-10-8-17/h3-6H,2,7-11H2,1H3,(H2,15,16)
InChIKeyJHCXCOHOKFMMKE-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.11
Rot. Bonds3

About N'-[(2-ethylphenyl)methyl]thiomorpholine-4-carboximidamide

N'-[(2-ethylphenyl)methyl]thiomorpholine-4-carboximidamide (PubChem CID 111817688) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is N'-[(2-ethylphenyl)methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[(2-ethylphenyl)methyl]thiomorpholine-4-carboximidamide
PubChem CID111817688
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC NameN'-[(2-ethylphenyl)methyl]thiomorpholine-4-carboximidamide
SMILESCCc1ccccc1C/N=C(\N)N1CCSCC1
InChIInChI=1S/C14H21N3S/c1-2-12-5-3-4-6-13(12)11-16-14(15)17-7-9-18-10-8-17/h3-6H,2,7-11H2,1H3,(H2,15,16)
InChIKeyJHCXCOHOKFMMKE-UHFFFAOYSA-N
XLogP2.11
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]thiomorpholine-4-carboximidamide
CID 111047572
N'-[(2,4-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111051638
N'-[[2-(imidazol-1-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 119117813
N'-[(6-methyl-2-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111062706
N'-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide
CID 120973193
N'-[(2,5-difluorophenyl)methyl]thiomorpholine-4-carboximidamide
CID 111801004
N'-[(2-methyl-4-sulfamoylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 120581686
N'-[[2-(hydroxymethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111077355
N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]thiomorpholine-4-carboximidamide
CID 111050910
N'-[[4-(diethylaminomethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 111036128
N'-[(4-methylsulfanylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 119120285
N'-[[2-(hydroxymethyl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide
CID 110920840

Frequently Asked Questions

What is the IUPAC name of N'-[(2-ethylphenyl)methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[(2-ethylphenyl)methyl]thiomorpholine-4-carboximidamide (CID 111817688) is N'-[(2-ethylphenyl)methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[(2-ethylphenyl)methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[(2-ethylphenyl)methyl]thiomorpholine-4-carboximidamide is CCc1ccccc1C/N=C(\N)N1CCSCC1.
What is the InChIKey of N'-[(2-ethylphenyl)methyl]thiomorpholine-4-carboximidamide?
The InChIKey is JHCXCOHOKFMMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-2-12-5-3-4-6-13(12)11-16-14(15)17-7-9-18-10-8-17/h3-6H,2,7-11H2,1H3,(H2,15,16).
What are the key properties of N'-[(2-ethylphenyl)methyl]thiomorpholine-4-carboximidamide?
N'-[(2-ethylphenyl)methyl]thiomorpholine-4-carboximidamide has a molecular weight of 263.41 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-ethylphenyl)methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111817688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).