1-isothiocyanato-4-methylbenzene

C8H7NS — CID 12149

IUPAC1-isothiocyanato-4-methylbenzene
SMILESCc1ccc(N=C=S)cc1
InChIInChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3
InChIKeyABQKHKWXTUVKGF-UHFFFAOYSA-N
MW149.22 g/mol
LogP2.73
Rot. Bonds1

About 1-isothiocyanato-4-methylbenzene

1-isothiocyanato-4-methylbenzene (PubChem CID 12149) has the molecular formula C8H7NS and a molecular weight of 149.22 g/mol. Its IUPAC name is 1-isothiocyanato-4-methylbenzene.

Molecular Properties

Compound Name1-isothiocyanato-4-methylbenzene
PubChem CID12149
Molecular FormulaC8H7NS
Molecular Weight149.22 g/mol
Exact Mass149.03
IUPAC Name1-isothiocyanato-4-methylbenzene
SMILESCc1ccc(N=C=S)cc1
InChIInChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3
InChIKeyABQKHKWXTUVKGF-UHFFFAOYSA-N
XLogP2.73
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 52.73
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'}

Analyze 1-isothiocyanato-4-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Phenyl Isothiocyanate
CID 7673
p-Toluidine
CID 7813
Benzenamine, 4-methyl-, hydrochloride (1:1)
CID 10891
4-Ethylaniline
CID 11504
4-Butylaniline
CID 7694
4-Propylaniline
CID 75908
4-Methylphenyl isocyanate
CID 69325
3,3-Dimethyl-1-(4-methylphenyl)-1-triazene
CID 81618
4-Aminostyrene
CID 73700
p-Aminobenzothiamide
CID 2756559
2-Tolyl isocyanate
CID 69194
1-carbamimidamido-N-(4-methylphenyl)methanimidamide
CID 2730263

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-4-methylbenzene?
The IUPAC name of 1-isothiocyanato-4-methylbenzene (CID 12149) is 1-isothiocyanato-4-methylbenzene.
What is the SMILES notation for 1-isothiocyanato-4-methylbenzene?
The canonical SMILES for 1-isothiocyanato-4-methylbenzene is Cc1ccc(N=C=S)cc1.
What is the InChIKey of 1-isothiocyanato-4-methylbenzene?
The InChIKey is ABQKHKWXTUVKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3.
What are the key properties of 1-isothiocyanato-4-methylbenzene?
1-isothiocyanato-4-methylbenzene has a molecular weight of 149.22 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-4-methylbenzene is sourced from PubChem (CID 12149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).