4-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbenzenecarboximidamide

C16H18N2OS — CID 114484171

IUPAC4-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSc2ccccc2OC)c(C)c1
InChIInChI=1S/C16H18N2OS/c1-11-9-12(16(17)18)7-8-13(11)10-20-15-6-4-3-5-14(15)19-2/h3-9H,10H2,1-2H3,(H3,17,18)
InChIKeyZQMKHOVAYQYOAP-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.58
Rot. Bonds5

About 4-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbenzenecarboximidamide

4-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbenzenecarboximidamide (PubChem CID 114484171) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 4-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbenzenecarboximidamide
PubChem CID114484171
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name4-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSc2ccccc2OC)c(C)c1
InChIInChI=1S/C16H18N2OS/c1-11-9-12(16(17)18)7-8-13(11)10-20-15-6-4-3-5-14(15)19-2/h3-9H,10H2,1-2H3,(H3,17,18)
InChIKeyZQMKHOVAYQYOAP-UHFFFAOYSA-N
XLogP3.58
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.58
H-Bond Donors ≤ 52
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

4-[(2-methoxy-N-methylanilino)methyl]-3-methylbenzenecarboximidamide
CID 114483505
3-methyl-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 114484167
4-[(3-chlorophenyl)sulfanylmethyl]-3-methylbenzenecarboximidamide
CID 114484179
3-methyl-4-[(5-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 114484173
4-(tert-butylsulfanylmethyl)-3-methylbenzenecarboximidamide
CID 114484149
4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide
CID 55113355
4-[(2-bromophenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483695
4-[(3-methoxy-N-methylanilino)methyl]-3-methylbenzenecarboximidamide
CID 114483506
3-methyl-4-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide
CID 114484205
methanesulfonic acid;4-[5-(2-methoxyphenyl)sulfanylpentoxy]benzenecarboximidamide
CID 19794921
4-[[3-[(4-carbamimidoyl-2-methoxyphenyl)methoxy]-5-methylphenoxy]methyl]-3-methoxybenzenecarboximidamide
CID 157208014
4-[(4-methoxyphenyl)methoxymethyl]-3-methylbenzenecarboximidamide
CID 114483735

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbenzenecarboximidamide?
The IUPAC name of 4-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbenzenecarboximidamide (CID 114484171) is 4-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbenzenecarboximidamide.
What is the SMILES notation for 4-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbenzenecarboximidamide?
The canonical SMILES for 4-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbenzenecarboximidamide is [H]/N=C(\N)c1ccc(CSc2ccccc2OC)c(C)c1.
What is the InChIKey of 4-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbenzenecarboximidamide?
The InChIKey is ZQMKHOVAYQYOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-11-9-12(16(17)18)7-8-13(11)10-20-15-6-4-3-5-14(15)19-2/h3-9H,10H2,1-2H3,(H3,17,18).
What are the key properties of 4-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbenzenecarboximidamide?
4-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbenzenecarboximidamide has a molecular weight of 286.40 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbenzenecarboximidamide is sourced from PubChem (CID 114484171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).