4-(tert-butylsulfanylmethyl)-3-methylbenzenecarboximidamide

C13H20N2S — CID 114484149

IUPAC4-(tert-butylsulfanylmethyl)-3-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSC(C)(C)C)c(C)c1
InChIInChI=1S/C13H20N2S/c1-9-7-10(12(14)15)5-6-11(9)8-16-13(2,3)4/h5-7H,8H2,1-4H3,(H3,14,15)
InChIKeyLMJGGCHDMWASBT-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.31
Rot. Bonds3

About 4-(tert-butylsulfanylmethyl)-3-methylbenzenecarboximidamide

4-(tert-butylsulfanylmethyl)-3-methylbenzenecarboximidamide (PubChem CID 114484149) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 4-(tert-butylsulfanylmethyl)-3-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-(tert-butylsulfanylmethyl)-3-methylbenzenecarboximidamide
PubChem CID114484149
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name4-(tert-butylsulfanylmethyl)-3-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSC(C)(C)C)c(C)c1
InChIInChI=1S/C13H20N2S/c1-9-7-10(12(14)15)5-6-11(9)8-16-13(2,3)4/h5-7H,8H2,1-4H3,(H3,14,15)
InChIKeyLMJGGCHDMWASBT-UHFFFAOYSA-N
XLogP3.31
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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
3-methyl-4-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide
CID 114484205
3-methyl-4-[(5-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 114484173
4-[(3-chlorophenyl)sulfanylmethyl]-3-methylbenzenecarboximidamide
CID 114484179
4-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbenzenecarboximidamide
CID 114484171
3,4-dimethylbenzenecarboximidamide;ethanamine
CID 142030148
4-[(N,4-dimethylanilino)methyl]-3-methylbenzenecarboximidamide
CID 114483514
4-[[3-hydroxypropyl(methyl)amino]methyl]-3-methylbenzenecarboximidamide
CID 114230260
4-[(4-bromophenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483676
4-(2-ethylbutoxymethyl)-3-methylbenzenecarboximidamide
CID 114208390
4-[(4-chlorophenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483678
4-[(2,5-dimethylphenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483679

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfanylmethyl)-3-methylbenzenecarboximidamide?
The IUPAC name of 4-(tert-butylsulfanylmethyl)-3-methylbenzenecarboximidamide (CID 114484149) is 4-(tert-butylsulfanylmethyl)-3-methylbenzenecarboximidamide.
What is the SMILES notation for 4-(tert-butylsulfanylmethyl)-3-methylbenzenecarboximidamide?
The canonical SMILES for 4-(tert-butylsulfanylmethyl)-3-methylbenzenecarboximidamide is [H]/N=C(\N)c1ccc(CSC(C)(C)C)c(C)c1.
What is the InChIKey of 4-(tert-butylsulfanylmethyl)-3-methylbenzenecarboximidamide?
The InChIKey is LMJGGCHDMWASBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-9-7-10(12(14)15)5-6-11(9)8-16-13(2,3)4/h5-7H,8H2,1-4H3,(H3,14,15).
What are the key properties of 4-(tert-butylsulfanylmethyl)-3-methylbenzenecarboximidamide?
4-(tert-butylsulfanylmethyl)-3-methylbenzenecarboximidamide has a molecular weight of 236.38 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfanylmethyl)-3-methylbenzenecarboximidamide is sourced from PubChem (CID 114484149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).