4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide

C15H16N2S — CID 55113355

IUPAC4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SCc2ccccc2C)cc1
InChIInChI=1S/C15H16N2S/c1-11-4-2-3-5-13(11)10-18-14-8-6-12(7-9-14)15(16)17/h2-9H,10H2,1H3,(H3,16,17)
InChIKeyXEWDBBSPVQWBAP-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.57
Rot. Bonds4

About 4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide

4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide (PubChem CID 55113355) has the molecular formula C15H16N2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide
PubChem CID55113355
Molecular FormulaC15H16N2S
Molecular Weight256.37 g/mol
Exact Mass256.10
IUPAC Name4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SCc2ccccc2C)cc1
InChIInChI=1S/C15H16N2S/c1-11-4-2-3-5-13(11)10-18-14-8-6-12(7-9-14)15(16)17/h2-9H,10H2,1H3,(H3,16,17)
InChIKeyXEWDBBSPVQWBAP-UHFFFAOYSA-N
XLogP3.57
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.57
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

5-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboximidamide
CID 113321392
4-[(2-methylphenyl)methyl]benzenecarboximidamide
CID 54485744
4-[(2-methylphenyl)methylsulfanyl]phenol
CID 60865685
4-[(3-chlorophenyl)sulfanylmethyl]-3-methylbenzenecarboximidamide
CID 114484179
4-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbenzenecarboximidamide
CID 114484171
3-[(2-methylphenyl)methylsulfanyl]pyridazine-4-carboximidamide
CID 80515710
cyclopropyl-[4-[(2-methylphenyl)methylsulfanyl]phenyl]methanone
CID 82165106
6-methyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboximidamide
CID 107551838
4-benzylsulfanyl-2-methylbenzenecarboximidamide
CID 81276349
2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzenecarboximidamide
CID 63238309
2-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline
CID 62771925
4-hexylsulfanylbenzenecarboximidamide
CID 54310899

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide?
The IUPAC name of 4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide (CID 55113355) is 4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide.
What is the SMILES notation for 4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide?
The canonical SMILES for 4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(SCc2ccccc2C)cc1.
What is the InChIKey of 4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide?
The InChIKey is XEWDBBSPVQWBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S/c1-11-4-2-3-5-13(11)10-18-14-8-6-12(7-9-14)15(16)17/h2-9H,10H2,1H3,(H3,16,17).
What are the key properties of 4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide?
4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide has a molecular weight of 256.37 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide is sourced from PubChem (CID 55113355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).