2,4-diethyl-3-isothiocyanato-6-methylaniline

C12H16N2S — CID 11053190

IUPAC2,4-diethyl-3-isothiocyanato-6-methylaniline
SMILESCCc1cc(C)c(N)c(CC)c1N=C=S
InChIInChI=1S/C12H16N2S/c1-4-9-6-8(3)11(13)10(5-2)12(9)14-7-15/h6H,4-5,13H2,1-3H3
InChIKeyCBPDRPBNWBCXRZ-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.44
Rot. Bonds3

About 2,4-diethyl-3-isothiocyanato-6-methylaniline

2,4-diethyl-3-isothiocyanato-6-methylaniline (PubChem CID 11053190) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 2,4-diethyl-3-isothiocyanato-6-methylaniline.

Molecular Properties

Compound Name2,4-diethyl-3-isothiocyanato-6-methylaniline
PubChem CID11053190
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name2,4-diethyl-3-isothiocyanato-6-methylaniline
SMILESCCc1cc(C)c(N)c(CC)c1N=C=S
InChIInChI=1S/C12H16N2S/c1-4-9-6-8(3)11(13)10(5-2)12(9)14-7-15/h6H,4-5,13H2,1-3H3
InChIKeyCBPDRPBNWBCXRZ-UHFFFAOYSA-N
XLogP3.44
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 2,4-diethyl-3-isothiocyanato-6-methylaniline?
The IUPAC name of 2,4-diethyl-3-isothiocyanato-6-methylaniline (CID 11053190) is 2,4-diethyl-3-isothiocyanato-6-methylaniline.
What is the SMILES notation for 2,4-diethyl-3-isothiocyanato-6-methylaniline?
The canonical SMILES for 2,4-diethyl-3-isothiocyanato-6-methylaniline is CCc1cc(C)c(N)c(CC)c1N=C=S.
What is the InChIKey of 2,4-diethyl-3-isothiocyanato-6-methylaniline?
The InChIKey is CBPDRPBNWBCXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-4-9-6-8(3)11(13)10(5-2)12(9)14-7-15/h6H,4-5,13H2,1-3H3.
What are the key properties of 2,4-diethyl-3-isothiocyanato-6-methylaniline?
2,4-diethyl-3-isothiocyanato-6-methylaniline has a molecular weight of 220.34 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diethyl-3-isothiocyanato-6-methylaniline is sourced from PubChem (CID 11053190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).