2-methoxy-5-(propylsulfanylmethyl)benzenecarboximidamide

C12H18N2OS — CID 65339779

IUPAC2-methoxy-5-(propylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(CSCCC)ccc1OC
InChIInChI=1S/C12H18N2OS/c1-3-6-16-8-9-4-5-11(15-2)10(7-9)12(13)14/h4-5,7H,3,6,8H2,1-2H3,(H3,13,14)
InChIKeyQCWHGFGTEDOPEE-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.62
Rot. Bonds6

About 2-methoxy-5-(propylsulfanylmethyl)benzenecarboximidamide

2-methoxy-5-(propylsulfanylmethyl)benzenecarboximidamide (PubChem CID 65339779) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 2-methoxy-5-(propylsulfanylmethyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-methoxy-5-(propylsulfanylmethyl)benzenecarboximidamide
PubChem CID65339779
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name2-methoxy-5-(propylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(CSCCC)ccc1OC
InChIInChI=1S/C12H18N2OS/c1-3-6-16-8-9-4-5-11(15-2)10(7-9)12(13)14/h4-5,7H,3,6,8H2,1-2H3,(H3,13,14)
InChIKeyQCWHGFGTEDOPEE-UHFFFAOYSA-N
XLogP2.62
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-2-methoxybenzenecarboximidamide
CID 82490617
N'-hydroxy-2-methoxy-5-(propylsulfanylmethyl)benzenecarboximidamide
CID 65340258
5-[(3,4-difluorophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide
CID 65339872
5-[(2,5-dimethylphenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide
CID 65340490
5-[(2-fluorophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide
CID 65340206
5-(butylsulfanylmethyl)-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 77066115
2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarboximidamide
CID 112660240
2-methoxy-4-(methylsulfanylmethyl)benzenecarboximidamide
CID 106791936
5-[(4-chlorophenyl)methoxymethyl]-2-methoxybenzenecarboximidamide
CID 65339965
5-[(3-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide
CID 65340065
2-methoxy-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarboximidamide
CID 65340080
2-methoxy-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarboximidamide
CID 65340092

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(propylsulfanylmethyl)benzenecarboximidamide?
The IUPAC name of 2-methoxy-5-(propylsulfanylmethyl)benzenecarboximidamide (CID 65339779) is 2-methoxy-5-(propylsulfanylmethyl)benzenecarboximidamide.
What is the SMILES notation for 2-methoxy-5-(propylsulfanylmethyl)benzenecarboximidamide?
The canonical SMILES for 2-methoxy-5-(propylsulfanylmethyl)benzenecarboximidamide is [H]/N=C(\N)c1cc(CSCCC)ccc1OC.
What is the InChIKey of 2-methoxy-5-(propylsulfanylmethyl)benzenecarboximidamide?
The InChIKey is QCWHGFGTEDOPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-3-6-16-8-9-4-5-11(15-2)10(7-9)12(13)14/h4-5,7H,3,6,8H2,1-2H3,(H3,13,14).
What are the key properties of 2-methoxy-5-(propylsulfanylmethyl)benzenecarboximidamide?
2-methoxy-5-(propylsulfanylmethyl)benzenecarboximidamide has a molecular weight of 238.36 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(propylsulfanylmethyl)benzenecarboximidamide is sourced from PubChem (CID 65339779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).