N'-[(3-ethoxy-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide

C15H23N3O2S — CID 111809132

IUPACN'-[(3-ethoxy-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
SMILESCCOc1cc(C/N=C(\N)N2CCSCC2)ccc1OC
InChIInChI=1S/C15H23N3O2S/c1-3-20-14-10-12(4-5-13(14)19-2)11-17-15(16)18-6-8-21-9-7-18/h4-5,10H,3,6-9,11H2,1-2H3,(H2,16,17)
InChIKeyRNBVRWBVYGIJLH-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.96
Rot. Bonds5

About N'-[(3-ethoxy-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide

N'-[(3-ethoxy-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide (PubChem CID 111809132) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is N'-[(3-ethoxy-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[(3-ethoxy-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
PubChem CID111809132
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC NameN'-[(3-ethoxy-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
SMILESCCOc1cc(C/N=C(\N)N2CCSCC2)ccc1OC
InChIInChI=1S/C15H23N3O2S/c1-3-20-14-10-12(4-5-13(14)19-2)11-17-15(16)18-6-8-21-9-7-18/h4-5,10H,3,6-9,11H2,1-2H3,(H2,16,17)
InChIKeyRNBVRWBVYGIJLH-UHFFFAOYSA-N
XLogP1.96
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111095676
N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111048215
2-[(3-ethoxy-4-methoxyphenyl)methyl]guanidine
CID 95911334
N'-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111049618
N'-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide
CID 111051246
N'-[(3-chloro-4-ethoxyphenyl)methyl]azetidine-1-carboximidamide
CID 122096001
N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111096768
2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine
CID 110893217
N'-[(4-fluoro-3-methylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111038549
N'-[(4-chloro-2-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111806792
N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111098959
N'-[[4-(diethylaminomethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 111036128

Frequently Asked Questions

What is the IUPAC name of N'-[(3-ethoxy-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[(3-ethoxy-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide (CID 111809132) is N'-[(3-ethoxy-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[(3-ethoxy-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[(3-ethoxy-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide is CCOc1cc(C/N=C(\N)N2CCSCC2)ccc1OC.
What is the InChIKey of N'-[(3-ethoxy-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide?
The InChIKey is RNBVRWBVYGIJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-3-20-14-10-12(4-5-13(14)19-2)11-17-15(16)18-6-8-21-9-7-18/h4-5,10H,3,6-9,11H2,1-2H3,(H2,16,17).
What are the key properties of N'-[(3-ethoxy-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide?
N'-[(3-ethoxy-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide has a molecular weight of 309.44 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-ethoxy-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111809132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).