2-[4-(2-thiocyanatopropan-2-yl)phenyl]propan-2-yl thiocyanate

C14H16N2S2 — CID 57250040

IUPAC2-[4-(2-thiocyanatopropan-2-yl)phenyl]propan-2-yl thiocyanate
SMILESCC(C)(SC#N)c1ccc(C(C)(C)SC#N)cc1
InChIInChI=1S/C14H16N2S2/c1-13(2,17-9-15)11-5-7-12(8-6-11)14(3,4)18-10-16/h5-8H,1-4H3
InChIKeyRARRECDVSOVIPM-UHFFFAOYSA-N
MW276.43 g/mol
LogP4.59
Rot. Bonds4

About 2-[4-(2-thiocyanatopropan-2-yl)phenyl]propan-2-yl thiocyanate

2-[4-(2-thiocyanatopropan-2-yl)phenyl]propan-2-yl thiocyanate (PubChem CID 57250040) has the molecular formula C14H16N2S2 and a molecular weight of 276.43 g/mol. Its IUPAC name is 2-[4-(2-thiocyanatopropan-2-yl)phenyl]propan-2-yl thiocyanate.

Molecular Properties

Compound Name2-[4-(2-thiocyanatopropan-2-yl)phenyl]propan-2-yl thiocyanate
PubChem CID57250040
Molecular FormulaC14H16N2S2
Molecular Weight276.43 g/mol
Exact Mass276.08
IUPAC Name2-[4-(2-thiocyanatopropan-2-yl)phenyl]propan-2-yl thiocyanate
SMILESCC(C)(SC#N)c1ccc(C(C)(C)SC#N)cc1
InChIInChI=1S/C14H16N2S2/c1-13(2,17-9-15)11-5-7-12(8-6-11)14(3,4)18-10-16/h5-8H,1-4H3
InChIKeyRARRECDVSOVIPM-UHFFFAOYSA-N
XLogP4.59
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-thiocyanatopropan-2-yl)phenyl]propan-2-yl thiocyanate?
The IUPAC name of 2-[4-(2-thiocyanatopropan-2-yl)phenyl]propan-2-yl thiocyanate (CID 57250040) is 2-[4-(2-thiocyanatopropan-2-yl)phenyl]propan-2-yl thiocyanate.
What is the SMILES notation for 2-[4-(2-thiocyanatopropan-2-yl)phenyl]propan-2-yl thiocyanate?
The canonical SMILES for 2-[4-(2-thiocyanatopropan-2-yl)phenyl]propan-2-yl thiocyanate is CC(C)(SC#N)c1ccc(C(C)(C)SC#N)cc1.
What is the InChIKey of 2-[4-(2-thiocyanatopropan-2-yl)phenyl]propan-2-yl thiocyanate?
The InChIKey is RARRECDVSOVIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S2/c1-13(2,17-9-15)11-5-7-12(8-6-11)14(3,4)18-10-16/h5-8H,1-4H3.
What are the key properties of 2-[4-(2-thiocyanatopropan-2-yl)phenyl]propan-2-yl thiocyanate?
2-[4-(2-thiocyanatopropan-2-yl)phenyl]propan-2-yl thiocyanate has a molecular weight of 276.43 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-thiocyanatopropan-2-yl)phenyl]propan-2-yl thiocyanate is sourced from PubChem (CID 57250040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).