2-methoxy-5-[[methyl(thiolan-3-yl)amino]methyl]benzenecarboximidamide

C14H21N3OS — CID 65338650

IUPAC2-methoxy-5-[[methyl(thiolan-3-yl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(CN(C)C2CCSC2)ccc1OC
InChIInChI=1S/C14H21N3OS/c1-17(11-5-6-19-9-11)8-10-3-4-13(18-2)12(7-10)14(15)16/h3-4,7,11H,5-6,8-9H2,1-2H3,(H3,15,16)
InChIKeyWSJVAQVKCBGGFN-UHFFFAOYSA-N
MW279.41 g/mol
LogP1.92
Rot. Bonds5

About 2-methoxy-5-[[methyl(thiolan-3-yl)amino]methyl]benzenecarboximidamide

2-methoxy-5-[[methyl(thiolan-3-yl)amino]methyl]benzenecarboximidamide (PubChem CID 65338650) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-methoxy-5-[[methyl(thiolan-3-yl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-methoxy-5-[[methyl(thiolan-3-yl)amino]methyl]benzenecarboximidamide
PubChem CID65338650
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name2-methoxy-5-[[methyl(thiolan-3-yl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(CN(C)C2CCSC2)ccc1OC
InChIInChI=1S/C14H21N3OS/c1-17(11-5-6-19-9-11)8-10-3-4-13(18-2)12(7-10)14(15)16/h3-4,7,11H,5-6,8-9H2,1-2H3,(H3,15,16)
InChIKeyWSJVAQVKCBGGFN-UHFFFAOYSA-N
XLogP1.92
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.92
H-Bond Donors ≤ 52
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

5-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarboximidamide
CID 65338837
2-methoxy-5-[[methyl(oxolan-3-yl)amino]methyl]benzenecarboximidamide
CID 82739228
5-[[cyclobutylmethyl(methyl)amino]methyl]-2-methoxybenzenecarboximidamide
CID 65340374
5-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methoxybenzenecarboximidamide
CID 79005303
5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 65339207
5-ethyl-2-methoxybenzenecarboximidamide
CID 82490617
2-methoxy-5-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarboximidamide
CID 65339795
2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarboximidamide
CID 112660240
5-[(4-fluoro-N-methylanilino)methyl]-2-methoxybenzenecarboximidamide
CID 65339992
2-methoxy-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarboximidamide
CID 65340080
2-methoxy-5-[[methyl(2-propan-2-yloxyethyl)amino]methyl]benzenecarboximidamide
CID 81056628
5-[(2,6-dimethylthiomorpholin-4-yl)methyl]-2-methoxybenzenecarboximidamide
CID 65340377

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[methyl(thiolan-3-yl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 2-methoxy-5-[[methyl(thiolan-3-yl)amino]methyl]benzenecarboximidamide (CID 65338650) is 2-methoxy-5-[[methyl(thiolan-3-yl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 2-methoxy-5-[[methyl(thiolan-3-yl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 2-methoxy-5-[[methyl(thiolan-3-yl)amino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cc(CN(C)C2CCSC2)ccc1OC.
What is the InChIKey of 2-methoxy-5-[[methyl(thiolan-3-yl)amino]methyl]benzenecarboximidamide?
The InChIKey is WSJVAQVKCBGGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-17(11-5-6-19-9-11)8-10-3-4-13(18-2)12(7-10)14(15)16/h3-4,7,11H,5-6,8-9H2,1-2H3,(H3,15,16).
What are the key properties of 2-methoxy-5-[[methyl(thiolan-3-yl)amino]methyl]benzenecarboximidamide?
2-methoxy-5-[[methyl(thiolan-3-yl)amino]methyl]benzenecarboximidamide has a molecular weight of 279.41 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[methyl(thiolan-3-yl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 65338650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).