[2-(tert-butylcarbamoyl)phenyl] thiocyanate

C12H14N2OS — CID 88721437

IUPAC[2-(tert-butylcarbamoyl)phenyl] thiocyanate
SMILESCC(C)(C)NC(=O)c1ccccc1SC#N
InChIInChI=1S/C12H14N2OS/c1-12(2,3)14-11(15)9-6-4-5-7-10(9)16-8-13/h4-7H,1-3H3,(H,14,15)
InChIKeyYTBGMPNGYVROKS-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.79
Rot. Bonds2

About [2-(tert-butylcarbamoyl)phenyl] thiocyanate

[2-(tert-butylcarbamoyl)phenyl] thiocyanate (PubChem CID 88721437) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is [2-(tert-butylcarbamoyl)phenyl] thiocyanate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoyl)phenyl] thiocyanate
PubChem CID88721437
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name[2-(tert-butylcarbamoyl)phenyl] thiocyanate
SMILESCC(C)(C)NC(=O)c1ccccc1SC#N
InChIInChI=1S/C12H14N2OS/c1-12(2,3)14-11(15)9-6-4-5-7-10(9)16-8-13/h4-7H,1-3H3,(H,14,15)
InChIKeyYTBGMPNGYVROKS-UHFFFAOYSA-N
XLogP2.79
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.79
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

N-tert-butyl-2-methylsulfanylbenzamide
CID 967733
(2-acetylphenyl) thiocyanate
CID 12607081
N-tert-butyl-2-(difluoromethylsulfanyl)benzamide
CID 60645913
[2-(propylcarbamoyl)phenyl] thiocyanate
CID 13349304
N-tert-butyl-2-hydroxybenzamide
CID 139189948
N-tert-butyl-2-thiophen-2-ylsulfanylbenzamide
CID 101454258
1-N,2-N,4-N,5-N-tetratert-butylbenzene-1,2,4,5-tetracarboxamide
CID 141420303
1-N,2-N,3-N-tritert-butylbenzene-1,2,3-tricarboxamide
CID 141065547
methyl 2-(tert-butylcarbamoyl)benzoate
CID 108785469
N-tert-butyl-2-(4-methylphenyl)benzamide
CID 19036093
2-(2-cyanopropan-2-ylcarbamoyl)benzoic acid
CID 590819
N-tert-butyl-2-tert-butylsulfinamoylbenzamide
CID 10990130

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylcarbamoyl)phenyl] thiocyanate?
The IUPAC name of [2-(tert-butylcarbamoyl)phenyl] thiocyanate (CID 88721437) is [2-(tert-butylcarbamoyl)phenyl] thiocyanate.
What is the SMILES notation for [2-(tert-butylcarbamoyl)phenyl] thiocyanate?
The canonical SMILES for [2-(tert-butylcarbamoyl)phenyl] thiocyanate is CC(C)(C)NC(=O)c1ccccc1SC#N.
What is the InChIKey of [2-(tert-butylcarbamoyl)phenyl] thiocyanate?
The InChIKey is YTBGMPNGYVROKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-12(2,3)14-11(15)9-6-4-5-7-10(9)16-8-13/h4-7H,1-3H3,(H,14,15).
What are the key properties of [2-(tert-butylcarbamoyl)phenyl] thiocyanate?
[2-(tert-butylcarbamoyl)phenyl] thiocyanate has a molecular weight of 234.32 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoyl)phenyl] thiocyanate is sourced from PubChem (CID 88721437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).