3-methyl-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide

C12H18N2S — CID 114484167

IUPAC3-methyl-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSC(C)C)c(C)c1
InChIInChI=1S/C12H18N2S/c1-8(2)15-7-11-5-4-10(12(13)14)6-9(11)3/h4-6,8H,7H2,1-3H3,(H3,13,14)
InChIKeyFYSMQBDNLHSISJ-UHFFFAOYSA-N
MW222.36 g/mol
LogP2.92
Rot. Bonds4

About 3-methyl-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide

3-methyl-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide (PubChem CID 114484167) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 3-methyl-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-methyl-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide
PubChem CID114484167
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name3-methyl-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSC(C)C)c(C)c1
InChIInChI=1S/C12H18N2S/c1-8(2)15-7-11-5-4-10(12(13)14)6-9(11)3/h4-6,8H,7H2,1-3H3,(H3,13,14)
InChIKeyFYSMQBDNLHSISJ-UHFFFAOYSA-N
XLogP2.92
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 52.92
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-fluoro-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 60885148
4-(tert-butylsulfanylmethyl)-3-methylbenzenecarboximidamide
CID 114484149
3-methyl-4-[(5-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 114484173
3-methyl-4-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide
CID 114484205
4-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbenzenecarboximidamide
CID 114484171
5-fluoro-2-(propan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 63291250
4-[(3-chlorophenyl)sulfanylmethyl]-3-methylbenzenecarboximidamide
CID 114484179
4-[(4-bromophenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483676
4-(2-ethylbutoxymethyl)-3-methylbenzenecarboximidamide
CID 114208390
3,4-dimethylbenzenecarboximidamide;ethanamine
CID 142030148
4-[[butyl(ethyl)amino]methyl]-3-methylbenzenecarboximidamide
CID 114483347
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-methylbenzenecarboximidamide
CID 114483527

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide?
The IUPAC name of 3-methyl-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide (CID 114484167) is 3-methyl-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide.
What is the SMILES notation for 3-methyl-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide?
The canonical SMILES for 3-methyl-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(CSC(C)C)c(C)c1.
What is the InChIKey of 3-methyl-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide?
The InChIKey is FYSMQBDNLHSISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-8(2)15-7-11-5-4-10(12(13)14)6-9(11)3/h4-6,8H,7H2,1-3H3,(H3,13,14).
What are the key properties of 3-methyl-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide?
3-methyl-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide has a molecular weight of 222.36 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide is sourced from PubChem (CID 114484167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).