5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide

C12H19N3S — CID 107930591

IUPAC5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C)ccc1N(C)CCSC
InChIInChI=1S/C12H19N3S/c1-9-4-5-11(10(8-9)12(13)14)15(2)6-7-16-3/h4-5,8H,6-7H2,1-3H3,(H3,13,14)
InChIKeyDEPHQLRTBGKUOP-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.08
Rot. Bonds5

About 5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide

5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide (PubChem CID 107930591) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide
PubChem CID107930591
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C)ccc1N(C)CCSC
InChIInChI=1S/C12H19N3S/c1-9-4-5-11(10(8-9)12(13)14)15(2)6-7-16-3/h4-5,8H,6-7H2,1-3H3,(H3,13,14)
InChIKeyDEPHQLRTBGKUOP-UHFFFAOYSA-N
XLogP2.08
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.08
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

5-methyl-2-[methyl(propyl)amino]benzenecarboximidamide
CID 107930328
N'-hydroxy-5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide
CID 114017229
1-N,4-dimethyl-1-N-(2-methylsulfanylethyl)benzene-1,2-diamine
CID 112656745
5-bromo-2-[methyl(propyl)amino]benzenecarboximidamide
CID 114892861
5-chloro-2-[methyl(propyl)amino]benzenecarboximidamide
CID 62493754
5-chloro-2-[3-(dimethylamino)propyl-methylamino]benzenecarboximidamide
CID 55227730
2-[2-methoxyethyl(pentan-3-yl)amino]-5-methylbenzenecarboximidamide
CID 107930430
2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarboximidamide
CID 112660240
5-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide
CID 114892898
2-[bis(2-hydroxyethyl)amino]-4-methylbenzenecarboximidamide
CID 62308815
5-chloro-2-[methyl(2-methylsulfonylethyl)amino]benzenecarboximidamide
CID 79850182
5-chloro-2-(N,2,4-trimethylanilino)benzenecarboximidamide
CID 62494273

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide?
The IUPAC name of 5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide (CID 107930591) is 5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide.
What is the SMILES notation for 5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide?
The canonical SMILES for 5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1cc(C)ccc1N(C)CCSC.
What is the InChIKey of 5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide?
The InChIKey is DEPHQLRTBGKUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-9-4-5-11(10(8-9)12(13)14)15(2)6-7-16-3/h4-5,8H,6-7H2,1-3H3,(H3,13,14).
What are the key properties of 5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide?
5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide has a molecular weight of 237.37 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide is sourced from PubChem (CID 107930591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).