4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide

C16H18N2S — CID 62770754

IUPAC4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSCc2cccc(C)c2)cc1
InChIInChI=1S/C16H18N2S/c1-12-3-2-4-14(9-12)11-19-10-13-5-7-15(8-6-13)16(17)18/h2-9H,10-11H2,1H3,(H3,17,18)
InChIKeyNMZJGRVCFPGHRT-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.71
Rot. Bonds5

About 4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide

4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide (PubChem CID 62770754) has the molecular formula C16H18N2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
PubChem CID62770754
Molecular FormulaC16H18N2S
Molecular Weight270.40 g/mol
Exact Mass270.12
IUPAC Name4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSCc2cccc(C)c2)cc1
InChIInChI=1S/C16H18N2S/c1-12-3-2-4-14(9-12)11-19-10-13-5-7-15(8-6-13)16(17)18/h2-9H,10-11H2,1H3,(H3,17,18)
InChIKeyNMZJGRVCFPGHRT-UHFFFAOYSA-N
XLogP3.71
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.71
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-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
CID 63291473
(3-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 47109162
[4-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid
CID 55113124
4-aminobenzenecarboximidamide;1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]benzene
CID 143165849
4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide
CID 66103833
benzenecarboximidamide;toluene
CID 158219006
2-bromo-3-fluoro-4-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide
CID 107537096
3-chloro-2-[(3-methylphenyl)methylsulfanyl]pyridine-4-carboximidamide
CID 107060952
3-chloro-N'-hydroxy-4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
CID 102668485
5-[(3-methylphenyl)methylsulfanylmethyl]pyridin-2-amine
CID 62766078
4-ethylbenzenecarboximidamide;hydrochloride
CID 15564107
[2-methoxy-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid
CID 62766582

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide?
The IUPAC name of 4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide (CID 62770754) is 4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide.
What is the SMILES notation for 4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide?
The canonical SMILES for 4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CSCc2cccc(C)c2)cc1.
What is the InChIKey of 4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide?
The InChIKey is NMZJGRVCFPGHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S/c1-12-3-2-4-14(9-12)11-19-10-13-5-7-15(8-6-13)16(17)18/h2-9H,10-11H2,1H3,(H3,17,18).
What are the key properties of 4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide?
4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide has a molecular weight of 270.40 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide is sourced from PubChem (CID 62770754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).