3-methyl-4-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide

C12H16N2OS — CID 114484205

IUPAC3-methyl-4-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSC2COC2)c(C)c1
InChIInChI=1S/C12H16N2OS/c1-8-4-9(12(13)14)2-3-10(8)7-16-11-5-15-6-11/h2-4,11H,5-7H2,1H3,(H3,13,14)
InChIKeyXKUOJKSVNIQLNK-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.91
Rot. Bonds4

About 3-methyl-4-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide

3-methyl-4-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide (PubChem CID 114484205) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 3-methyl-4-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-methyl-4-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide
PubChem CID114484205
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name3-methyl-4-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSC2COC2)c(C)c1
InChIInChI=1S/C12H16N2OS/c1-8-4-9(12(13)14)2-3-10(8)7-16-11-5-15-6-11/h2-4,11H,5-7H2,1H3,(H3,13,14)
InChIKeyXKUOJKSVNIQLNK-UHFFFAOYSA-N
XLogP1.91
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.91
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

3-methyl-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 114484167
4-(tert-butylsulfanylmethyl)-3-methylbenzenecarboximidamide
CID 114484149
3-methyl-4-[(5-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 114484173
3-methyl-4-(oxolan-3-yloxymethyl)benzenecarboximidamide
CID 114483792
4-[(3-ethylmorpholin-4-yl)methyl]-3-methylbenzenecarboximidamide
CID 114483402
4-[(3,5-dimethylcyclohexyl)oxymethyl]-3-methylbenzenecarboximidamide
CID 114483806
4-[(2,5-dimethylphenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483679
4-[(3-chlorophenyl)sulfanylmethyl]-3-methylbenzenecarboximidamide
CID 114484179
4-[(2,6-dimethyloxan-4-yl)oxymethyl]-3-methylbenzenecarboximidamide
CID 114483832
4-[(4,4-dimethylcyclohexyl)oxymethyl]-3-methylbenzenecarboximidamide
CID 114483836
4-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbenzenecarboximidamide
CID 114484171
4-[(N,4-dimethylanilino)methyl]-3-methylbenzenecarboximidamide
CID 114483514

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide?
The IUPAC name of 3-methyl-4-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide (CID 114484205) is 3-methyl-4-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide.
What is the SMILES notation for 3-methyl-4-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide?
The canonical SMILES for 3-methyl-4-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(CSC2COC2)c(C)c1.
What is the InChIKey of 3-methyl-4-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide?
The InChIKey is XKUOJKSVNIQLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-8-4-9(12(13)14)2-3-10(8)7-16-11-5-15-6-11/h2-4,11H,5-7H2,1H3,(H3,13,14).
What are the key properties of 3-methyl-4-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide?
3-methyl-4-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide has a molecular weight of 236.34 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide is sourced from PubChem (CID 114484205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).