5-tert-butyl-2-isothiocyanato-1,3-dimethylbenzene

C13H17NS — CID 82493932

IUPAC5-tert-butyl-2-isothiocyanato-1,3-dimethylbenzene
SMILESCc1cc(C(C)(C)C)cc(C)c1N=C=S
InChIInChI=1S/C13H17NS/c1-9-6-11(13(3,4)5)7-10(2)12(9)14-8-15/h6-7H,1-5H3
InChIKeyGKTUZWNKNGTRGN-UHFFFAOYSA-N
MW219.35 g/mol
LogP4.34
Rot. Bonds1

About 5-tert-butyl-2-isothiocyanato-1,3-dimethylbenzene

5-tert-butyl-2-isothiocyanato-1,3-dimethylbenzene (PubChem CID 82493932) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is 5-tert-butyl-2-isothiocyanato-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-tert-butyl-2-isothiocyanato-1,3-dimethylbenzene
PubChem CID82493932
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name5-tert-butyl-2-isothiocyanato-1,3-dimethylbenzene
SMILESCc1cc(C(C)(C)C)cc(C)c1N=C=S
InChIInChI=1S/C13H17NS/c1-9-6-11(13(3,4)5)7-10(2)12(9)14-8-15/h6-7H,1-5H3
InChIKeyGKTUZWNKNGTRGN-UHFFFAOYSA-N
XLogP4.34
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 54.34
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 5-tert-butyl-2-isothiocyanato-1,3-dimethylbenzene 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

2,4,6-Trimethylaniline
CID 6913
2,6-Diethyl-p-toluidine
CID 90536
2,6-Diisopropylphenyl isocyanate
CID 92259
Benzenamine, 2-ethyl-6-methyl-N-methylene-
CID 118784
Benzenamine, 2,6-diethyl-N-methylene-
CID 93179
2,4,6-Tri-tert-butylaniline
CID 70402
2,6-Xylyl isothiocyanate
CID 87976
1,3,5-Tri(tert-butyl)-2-nitrosobenzene
CID 90676
2,6-Diethylphenyl isothiocyanate
CID 141193
2-Isothiocyanato-1,3-bis(propan-2-yl)benzene
CID 141194
2-Isopropylphenyl isothiocyanate
CID 142052
4-Isopropylphenyl isothiocyanate
CID 145194

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-isothiocyanato-1,3-dimethylbenzene?
The IUPAC name of 5-tert-butyl-2-isothiocyanato-1,3-dimethylbenzene (CID 82493932) is 5-tert-butyl-2-isothiocyanato-1,3-dimethylbenzene.
What is the SMILES notation for 5-tert-butyl-2-isothiocyanato-1,3-dimethylbenzene?
The canonical SMILES for 5-tert-butyl-2-isothiocyanato-1,3-dimethylbenzene is Cc1cc(C(C)(C)C)cc(C)c1N=C=S.
What is the InChIKey of 5-tert-butyl-2-isothiocyanato-1,3-dimethylbenzene?
The InChIKey is GKTUZWNKNGTRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-9-6-11(13(3,4)5)7-10(2)12(9)14-8-15/h6-7H,1-5H3.
What are the key properties of 5-tert-butyl-2-isothiocyanato-1,3-dimethylbenzene?
5-tert-butyl-2-isothiocyanato-1,3-dimethylbenzene has a molecular weight of 219.35 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-isothiocyanato-1,3-dimethylbenzene is sourced from PubChem (CID 82493932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).