3-[2-[methyl(2-methylsulfanylethyl)amino]ethylsulfonyl]benzenecarboximidamide

C13H21N3O2S2 — CID 115985986

IUPAC3-[2-[methyl(2-methylsulfanylethyl)amino]ethylsulfonyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(S(=O)(=O)CCN(C)CCSC)c1
InChIInChI=1S/C13H21N3O2S2/c1-16(6-8-19-2)7-9-20(17,18)12-5-3-4-11(10-12)13(14)15/h3-5,10H,6-9H2,1-2H3,(H3,14,15)
InChIKeyPDGLNYVQKMLNPW-UHFFFAOYSA-N
MW315.46 g/mol
LogP1.04
Rot. Bonds8

About 3-[2-[methyl(2-methylsulfanylethyl)amino]ethylsulfonyl]benzenecarboximidamide

3-[2-[methyl(2-methylsulfanylethyl)amino]ethylsulfonyl]benzenecarboximidamide (PubChem CID 115985986) has the molecular formula C13H21N3O2S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 3-[2-[methyl(2-methylsulfanylethyl)amino]ethylsulfonyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[2-[methyl(2-methylsulfanylethyl)amino]ethylsulfonyl]benzenecarboximidamide
PubChem CID115985986
Molecular FormulaC13H21N3O2S2
Molecular Weight315.46 g/mol
Exact Mass315.11
IUPAC Name3-[2-[methyl(2-methylsulfanylethyl)amino]ethylsulfonyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(S(=O)(=O)CCN(C)CCSC)c1
InChIInChI=1S/C13H21N3O2S2/c1-16(6-8-19-2)7-9-20(17,18)12-5-3-4-11(10-12)13(14)15/h3-5,10H,6-9H2,1-2H3,(H3,14,15)
InChIKeyPDGLNYVQKMLNPW-UHFFFAOYSA-N
XLogP1.04
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide
CID 104552237
3-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzenecarboximidamide
CID 106725441
3-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzenecarboximidamide
CID 103534148
3-[methyl(propyl)amino]benzenecarboximidamide
CID 62970999
3-[2-fluoroethyl(methyl)amino]benzenecarboximidamide
CID 80696188
4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide
CID 104552226
3-(phenylsulfamoyl)benzenecarboximidamide
CID 71451445
3-[[methyl(pentyl)amino]methyl]benzenecarboximidamide
CID 43294977
2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarboximidamide
CID 112660240
3-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzenecarboximidamide
CID 64566293
N-carbamimidoyl-N-[4-[2-(dimethylamino)ethylsulfonyl]phenoxy]-3-methylsulfonylbenzamide
CID 22378242
3-[(1-amino-2-phenylethyl)-hydroxysulfamoyl]benzenecarboximidamide
CID 87901933

Frequently Asked Questions

What is the IUPAC name of 3-[2-[methyl(2-methylsulfanylethyl)amino]ethylsulfonyl]benzenecarboximidamide?
The IUPAC name of 3-[2-[methyl(2-methylsulfanylethyl)amino]ethylsulfonyl]benzenecarboximidamide (CID 115985986) is 3-[2-[methyl(2-methylsulfanylethyl)amino]ethylsulfonyl]benzenecarboximidamide.
What is the SMILES notation for 3-[2-[methyl(2-methylsulfanylethyl)amino]ethylsulfonyl]benzenecarboximidamide?
The canonical SMILES for 3-[2-[methyl(2-methylsulfanylethyl)amino]ethylsulfonyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(S(=O)(=O)CCN(C)CCSC)c1.
What is the InChIKey of 3-[2-[methyl(2-methylsulfanylethyl)amino]ethylsulfonyl]benzenecarboximidamide?
The InChIKey is PDGLNYVQKMLNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S2/c1-16(6-8-19-2)7-9-20(17,18)12-5-3-4-11(10-12)13(14)15/h3-5,10H,6-9H2,1-2H3,(H3,14,15).
What are the key properties of 3-[2-[methyl(2-methylsulfanylethyl)amino]ethylsulfonyl]benzenecarboximidamide?
3-[2-[methyl(2-methylsulfanylethyl)amino]ethylsulfonyl]benzenecarboximidamide has a molecular weight of 315.46 g/mol, XLogP of 1.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[methyl(2-methylsulfanylethyl)amino]ethylsulfonyl]benzenecarboximidamide is sourced from PubChem (CID 115985986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).