4-benzylsulfanyl-2-methylbenzenecarboximidamide

C15H16N2S — CID 81276349

IUPAC4-benzylsulfanyl-2-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SCc2ccccc2)cc1C
InChIInChI=1S/C15H16N2S/c1-11-9-13(7-8-14(11)15(16)17)18-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H3,16,17)
InChIKeyDKBRPMVSODACCX-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.57
Rot. Bonds4

About 4-benzylsulfanyl-2-methylbenzenecarboximidamide

4-benzylsulfanyl-2-methylbenzenecarboximidamide (PubChem CID 81276349) has the molecular formula C15H16N2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-benzylsulfanyl-2-methylbenzenecarboximidamide
PubChem CID81276349
Molecular FormulaC15H16N2S
Molecular Weight256.37 g/mol
Exact Mass256.10
IUPAC Name4-benzylsulfanyl-2-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SCc2ccccc2)cc1C
InChIInChI=1S/C15H16N2S/c1-11-9-13(7-8-14(11)15(16)17)18-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H3,16,17)
InChIKeyDKBRPMVSODACCX-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

2-benzylsulfanyl-4-methylbenzenecarboximidamide
CID 62307832
4-[(3,4-dimethylphenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide
CID 106791895
2-methyl-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide
CID 81278369
N-[(4-benzylsulfanyl-2-methylphenyl)methyl]ethanamine
CID 63806980
4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide
CID 55113355
4-[(4-chlorophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide
CID 106791862
4-[(4-bromophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide
CID 106791920
2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 81276980
5-[(3,4-difluorophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide
CID 65339872
1-benzylsulfanyl-4-methylbenzene
CID 10940369
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)benzenecarboximidamide
CID 115478483
2-bromo-4-propylsulfanylbenzenecarboximidamide
CID 107279933

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2-methylbenzenecarboximidamide?
The IUPAC name of 4-benzylsulfanyl-2-methylbenzenecarboximidamide (CID 81276349) is 4-benzylsulfanyl-2-methylbenzenecarboximidamide.
What is the SMILES notation for 4-benzylsulfanyl-2-methylbenzenecarboximidamide?
The canonical SMILES for 4-benzylsulfanyl-2-methylbenzenecarboximidamide is [H]/N=C(\N)c1ccc(SCc2ccccc2)cc1C.
What is the InChIKey of 4-benzylsulfanyl-2-methylbenzenecarboximidamide?
The InChIKey is DKBRPMVSODACCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S/c1-11-9-13(7-8-14(11)15(16)17)18-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H3,16,17).
What are the key properties of 4-benzylsulfanyl-2-methylbenzenecarboximidamide?
4-benzylsulfanyl-2-methylbenzenecarboximidamide 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-benzylsulfanyl-2-methylbenzenecarboximidamide is sourced from PubChem (CID 81276349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).