[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-dimethylphenyl] thiocyanate

C15H20N2OS — CID 88565947

IUPAC[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-dimethylphenyl] thiocyanate
SMILESCc1ccc(CNC(=O)C(C)(C)C)c(C)c1SC#N
InChIInChI=1S/C15H20N2OS/c1-10-6-7-12(11(2)13(10)19-9-16)8-17-14(18)15(3,4)5/h6-7H,8H2,1-5H3,(H,17,18)
InChIKeySHRQPBRWIXANHL-UHFFFAOYSA-N
MW276.41 g/mol
LogP3.54
Rot. Bonds3

About [3-[(2,2-dimethylpropanoylamino)methyl]-2,6-dimethylphenyl] thiocyanate

[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-dimethylphenyl] thiocyanate (PubChem CID 88565947) has the molecular formula C15H20N2OS and a molecular weight of 276.41 g/mol. Its IUPAC name is [3-[(2,2-dimethylpropanoylamino)methyl]-2,6-dimethylphenyl] thiocyanate.

Molecular Properties

Compound Name[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-dimethylphenyl] thiocyanate
PubChem CID88565947
Molecular FormulaC15H20N2OS
Molecular Weight276.41 g/mol
Exact Mass276.13
IUPAC Name[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-dimethylphenyl] thiocyanate
SMILESCc1ccc(CNC(=O)C(C)(C)C)c(C)c1SC#N
InChIInChI=1S/C15H20N2OS/c1-10-6-7-12(11(2)13(10)19-9-16)8-17-14(18)15(3,4)5/h6-7H,8H2,1-5H3,(H,17,18)
InChIKeySHRQPBRWIXANHL-UHFFFAOYSA-N
XLogP3.54
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl] thiocyanate
CID 88538964
N-[[2,4-dimethyl-3-(2-sulfanylideneethylideneamino)phenyl]methyl]-2,2-dimethylpropanamide
CID 88865469
2,6-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide
CID 90019133
2,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 112725782
N-[(2-formyl-4-methoxyphenyl)methyl]-2,2-dimethylpropanamide
CID 14713110
2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]benzoic acid
CID 58483267
2,2-dimethyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanamide
CID 110444704
N'-[(2,3,4-trimethylphenyl)methyl]oxamide
CID 115191898
2-(4-tert-butyl-2-methylphenyl)-N-(cyanomethyl)acetamide
CID 82478649
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
CID 61149994
2,2-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]propanamide
CID 82874484
2-amino-N-[(2,3,4-trimethylphenyl)methyl]propanamide
CID 115152411

Frequently Asked Questions

What is the IUPAC name of [3-[(2,2-dimethylpropanoylamino)methyl]-2,6-dimethylphenyl] thiocyanate?
The IUPAC name of [3-[(2,2-dimethylpropanoylamino)methyl]-2,6-dimethylphenyl] thiocyanate (CID 88565947) is [3-[(2,2-dimethylpropanoylamino)methyl]-2,6-dimethylphenyl] thiocyanate.
What is the SMILES notation for [3-[(2,2-dimethylpropanoylamino)methyl]-2,6-dimethylphenyl] thiocyanate?
The canonical SMILES for [3-[(2,2-dimethylpropanoylamino)methyl]-2,6-dimethylphenyl] thiocyanate is Cc1ccc(CNC(=O)C(C)(C)C)c(C)c1SC#N.
What is the InChIKey of [3-[(2,2-dimethylpropanoylamino)methyl]-2,6-dimethylphenyl] thiocyanate?
The InChIKey is SHRQPBRWIXANHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-10-6-7-12(11(2)13(10)19-9-16)8-17-14(18)15(3,4)5/h6-7H,8H2,1-5H3,(H,17,18).
What are the key properties of [3-[(2,2-dimethylpropanoylamino)methyl]-2,6-dimethylphenyl] thiocyanate?
[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-dimethylphenyl] thiocyanate has a molecular weight of 276.41 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,2-dimethylpropanoylamino)methyl]-2,6-dimethylphenyl] thiocyanate is sourced from PubChem (CID 88565947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).