1-[isothiocyanato-(4-methylphenyl)methyl]-4-methylbenzene

C16H15NS — CID 21312365

IUPAC1-[isothiocyanato-(4-methylphenyl)methyl]-4-methylbenzene
SMILESCc1ccc(C(N=C=S)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H15NS/c1-12-3-7-14(8-4-12)16(17-11-18)15-9-5-13(2)6-10-15/h3-10,16H,1-2H3
InChIKeyPPGUNKPLAWGLEY-UHFFFAOYSA-N
MW253.37 g/mol
LogP4.50
Rot. Bonds3

About 1-[isothiocyanato-(4-methylphenyl)methyl]-4-methylbenzene

1-[isothiocyanato-(4-methylphenyl)methyl]-4-methylbenzene (PubChem CID 21312365) has the molecular formula C16H15NS and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-[isothiocyanato-(4-methylphenyl)methyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[isothiocyanato-(4-methylphenyl)methyl]-4-methylbenzene
PubChem CID21312365
Molecular FormulaC16H15NS
Molecular Weight253.37 g/mol
Exact Mass253.09
IUPAC Name1-[isothiocyanato-(4-methylphenyl)methyl]-4-methylbenzene
SMILESCc1ccc(C(N=C=S)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H15NS/c1-12-3-7-14(8-4-12)16(17-11-18)15-9-5-13(2)6-10-15/h3-10,16H,1-2H3
InChIKeyPPGUNKPLAWGLEY-UHFFFAOYSA-N
XLogP4.50
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-diisothiocyanatopropan-2-yl)-4-methylbenzene
CID 19049780
CID 143322905
CID 143322905
benzhydryl-(4-methylphenyl)diazene
CID 91269446
1,1-dichloroethane;1,4-xylene
CID 70558607
bis(4-methylphenyl)methyl-sulfanylidenephosphanium
CID 154419135
tris(1-methyl-4-propan-2-ylbenzene);dihydrochloride
CID 175503400
1-[(1S)-1-isothiocyanatoethyl]-4-methoxybenzene
CID 7018251
1-chloro-N-methyl-1-(4-methylphenyl)methanamine
CID 116962024
1-(1,2-dichloroethyl)-4-methylbenzene
CID 587413
bis(4-methylphenyl)diazene
CID 10389
1-methyl-4-propan-2-ylbenzene;ruthenium(3+);triiodide
CID 175881712
1-methyl-4-propan-2-ylbenzene;ruthenium(2+);dichloride
CID 11551268

Frequently Asked Questions

What is the IUPAC name of 1-[isothiocyanato-(4-methylphenyl)methyl]-4-methylbenzene?
The IUPAC name of 1-[isothiocyanato-(4-methylphenyl)methyl]-4-methylbenzene (CID 21312365) is 1-[isothiocyanato-(4-methylphenyl)methyl]-4-methylbenzene.
What is the SMILES notation for 1-[isothiocyanato-(4-methylphenyl)methyl]-4-methylbenzene?
The canonical SMILES for 1-[isothiocyanato-(4-methylphenyl)methyl]-4-methylbenzene is Cc1ccc(C(N=C=S)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[isothiocyanato-(4-methylphenyl)methyl]-4-methylbenzene?
The InChIKey is PPGUNKPLAWGLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NS/c1-12-3-7-14(8-4-12)16(17-11-18)15-9-5-13(2)6-10-15/h3-10,16H,1-2H3.
What are the key properties of 1-[isothiocyanato-(4-methylphenyl)methyl]-4-methylbenzene?
1-[isothiocyanato-(4-methylphenyl)methyl]-4-methylbenzene has a molecular weight of 253.37 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[isothiocyanato-(4-methylphenyl)methyl]-4-methylbenzene is sourced from PubChem (CID 21312365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).