2-methyl-4-(3-methylthiomorpholin-4-yl)benzenecarboximidamide

C13H19N3S — CID 81278788

IUPAC2-methyl-4-(3-methylthiomorpholin-4-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCSCC2C)cc1C
InChIInChI=1S/C13H19N3S/c1-9-7-11(3-4-12(9)13(14)15)16-5-6-17-8-10(16)2/h3-4,7,10H,5-6,8H2,1-2H3,(H3,14,15)
InChIKeyXDCUZMMZKGGCET-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.22
Rot. Bonds2

About 2-methyl-4-(3-methylthiomorpholin-4-yl)benzenecarboximidamide

2-methyl-4-(3-methylthiomorpholin-4-yl)benzenecarboximidamide (PubChem CID 81278788) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-methyl-4-(3-methylthiomorpholin-4-yl)benzenecarboximidamide.

Molecular Properties

Compound Name2-methyl-4-(3-methylthiomorpholin-4-yl)benzenecarboximidamide
PubChem CID81278788
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name2-methyl-4-(3-methylthiomorpholin-4-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCSCC2C)cc1C
InChIInChI=1S/C13H19N3S/c1-9-7-11(3-4-12(9)13(14)15)16-5-6-17-8-10(16)2/h3-4,7,10H,5-6,8H2,1-2H3,(H3,14,15)
InChIKeyXDCUZMMZKGGCET-UHFFFAOYSA-N
XLogP2.22
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.22
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-Piperidin-1-ylbenzenecarboximidamide
CID 21758414
Ethane;4-[4-methyl-3-(trifluoromethyl)phenyl]thiomorpholine
CID 143518811
(Diethylamino)(thiocarbamoyl)benzamidine
CID 129772747
Ethyl 4-(dihexadecylamino)benzenecarboximidothioate
CID 134874679
4-(4-Methylpiperidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide
CID 43138674
4-(2-Methylpiperidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide
CID 43138675
4-(3-Methylpiperidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide
CID 43138676
4-[Butyl(methyl)amino]-2-(trifluoromethyl)benzenecarboximidamide
CID 43138677
4-(3,5-Dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide
CID 43138678
N'-hydroxy-4-(2-methylpiperidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide
CID 43138687
4-[Ethyl(methyl)amino]-2-(trifluoromethyl)benzenecarboximidamide
CID 43263482
4-[Cyclopropyl(ethyl)amino]-2-(trifluoromethyl)benzenecarboximidamide
CID 43264235

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-methylthiomorpholin-4-yl)benzenecarboximidamide?
The IUPAC name of 2-methyl-4-(3-methylthiomorpholin-4-yl)benzenecarboximidamide (CID 81278788) is 2-methyl-4-(3-methylthiomorpholin-4-yl)benzenecarboximidamide.
What is the SMILES notation for 2-methyl-4-(3-methylthiomorpholin-4-yl)benzenecarboximidamide?
The canonical SMILES for 2-methyl-4-(3-methylthiomorpholin-4-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CCSCC2C)cc1C.
What is the InChIKey of 2-methyl-4-(3-methylthiomorpholin-4-yl)benzenecarboximidamide?
The InChIKey is XDCUZMMZKGGCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-9-7-11(3-4-12(9)13(14)15)16-5-6-17-8-10(16)2/h3-4,7,10H,5-6,8H2,1-2H3,(H3,14,15).
What are the key properties of 2-methyl-4-(3-methylthiomorpholin-4-yl)benzenecarboximidamide?
2-methyl-4-(3-methylthiomorpholin-4-yl)benzenecarboximidamide has a molecular weight of 249.38 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-methylthiomorpholin-4-yl)benzenecarboximidamide is sourced from PubChem (CID 81278788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).