2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzenecarboximidamide

C15H16N2O2S2 — CID 63238309

IUPAC2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1CSc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H16N2O2S2/c1-21(18,19)13-8-6-12(7-9-13)20-10-11-4-2-3-5-14(11)15(16)17/h2-9H,10H2,1H3,(H3,16,17)
InChIKeyZOTCXJAPYZHPGP-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.67
Rot. Bonds5

About 2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzenecarboximidamide

2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzenecarboximidamide (PubChem CID 63238309) has the molecular formula C15H16N2O2S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzenecarboximidamide
PubChem CID63238309
Molecular FormulaC15H16N2O2S2
Molecular Weight320.44 g/mol
Exact Mass320.07
IUPAC Name2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1CSc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H16N2O2S2/c1-21(18,19)13-8-6-12(7-9-13)20-10-11-4-2-3-5-14(11)15(16)17/h2-9H,10H2,1H3,(H3,16,17)
InChIKeyZOTCXJAPYZHPGP-UHFFFAOYSA-N
XLogP2.67
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide
CID 55113355
[3-[(4-methylsulfonylphenyl)sulfanylmethyl]-2-pyridinyl]hydrazine
CID 63238329
2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 62253648
4-bromo-2-(4-methylsulfonylphenyl)sulfanylbenzenecarboximidamide
CID 114905215
2-(2-methylsulfonylethylsulfanyl)benzenecarboximidamide
CID 63659215
2-fluoro-6-(4-methylsulfonylphenyl)sulfanylbenzenecarboximidamide
CID 79517932
[4-[(4-methylsulfonylphenyl)sulfanylmethyl]phenyl]boronic acid
CID 63238319
benzenecarboximidamide;2-bromo-1-(4-methylsulfonylphenyl)ethanone
CID 160887992
5-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboximidamide
CID 113321392
4-benzylsulfanyl-2-methylbenzenecarboximidamide
CID 81276349
(2R)-1-(4-methylsulfonylphenyl)sulfanylpropan-2-ol
CID 106933378
3-[(2-methylphenyl)methylsulfanyl]pyridazine-4-carboximidamide
CID 80515710

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzenecarboximidamide?
The IUPAC name of 2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzenecarboximidamide (CID 63238309) is 2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzenecarboximidamide.
What is the SMILES notation for 2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzenecarboximidamide?
The canonical SMILES for 2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccccc1CSc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzenecarboximidamide?
The InChIKey is ZOTCXJAPYZHPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S2/c1-21(18,19)13-8-6-12(7-9-13)20-10-11-4-2-3-5-14(11)15(16)17/h2-9H,10H2,1H3,(H3,16,17).
What are the key properties of 2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzenecarboximidamide?
2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzenecarboximidamide has a molecular weight of 320.44 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzenecarboximidamide is sourced from PubChem (CID 63238309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).