1-tert-butyl-3,5-diisothiocyanato-2,4-dimethylbenzene

C14H16N2S2 — CID 91417715

IUPAC1-tert-butyl-3,5-diisothiocyanato-2,4-dimethylbenzene
SMILESCc1c(N=C=S)cc(C(C)(C)C)c(C)c1N=C=S
InChIInChI=1S/C14H16N2S2/c1-9-11(14(3,4)5)6-12(15-7-17)10(2)13(9)16-8-18/h6H,1-5H3
InChIKeyFKIPDJOCILHTRR-UHFFFAOYSA-N
MW276.43 g/mol
LogP5.07
Rot. Bonds2

About 1-tert-butyl-3,5-diisothiocyanato-2,4-dimethylbenzene

1-tert-butyl-3,5-diisothiocyanato-2,4-dimethylbenzene (PubChem CID 91417715) has the molecular formula C14H16N2S2 and a molecular weight of 276.43 g/mol. Its IUPAC name is 1-tert-butyl-3,5-diisothiocyanato-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-tert-butyl-3,5-diisothiocyanato-2,4-dimethylbenzene
PubChem CID91417715
Molecular FormulaC14H16N2S2
Molecular Weight276.43 g/mol
Exact Mass276.08
IUPAC Name1-tert-butyl-3,5-diisothiocyanato-2,4-dimethylbenzene
SMILESCc1c(N=C=S)cc(C(C)(C)C)c(C)c1N=C=S
InChIInChI=1S/C14H16N2S2/c1-9-11(14(3,4)5)6-12(15-7-17)10(2)13(9)16-8-18/h6H,1-5H3
InChIKeyFKIPDJOCILHTRR-UHFFFAOYSA-N
XLogP5.07
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.43
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,5-diisothiocyanato-2,4-dimethylbenzene?
The IUPAC name of 1-tert-butyl-3,5-diisothiocyanato-2,4-dimethylbenzene (CID 91417715) is 1-tert-butyl-3,5-diisothiocyanato-2,4-dimethylbenzene.
What is the SMILES notation for 1-tert-butyl-3,5-diisothiocyanato-2,4-dimethylbenzene?
The canonical SMILES for 1-tert-butyl-3,5-diisothiocyanato-2,4-dimethylbenzene is Cc1c(N=C=S)cc(C(C)(C)C)c(C)c1N=C=S.
What is the InChIKey of 1-tert-butyl-3,5-diisothiocyanato-2,4-dimethylbenzene?
The InChIKey is FKIPDJOCILHTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S2/c1-9-11(14(3,4)5)6-12(15-7-17)10(2)13(9)16-8-18/h6H,1-5H3.
What are the key properties of 1-tert-butyl-3,5-diisothiocyanato-2,4-dimethylbenzene?
1-tert-butyl-3,5-diisothiocyanato-2,4-dimethylbenzene has a molecular weight of 276.43 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,5-diisothiocyanato-2,4-dimethylbenzene is sourced from PubChem (CID 91417715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).