9H-fluoren-9-ylmethyl N-(2-thiocyanatoethyl)carbamate

C18H16N2O2S — CID 87149300

IUPAC9H-fluoren-9-ylmethyl N-(2-thiocyanatoethyl)carbamate
SMILESN#CSCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C18H16N2O2S/c19-12-23-10-9-20-18(21)22-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17H,9-11H2,(H,20,21)
InChIKeyHFJGYODYNNWBHA-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.74
Rot. Bonds5

About 9H-fluoren-9-ylmethyl N-(2-thiocyanatoethyl)carbamate

9H-fluoren-9-ylmethyl N-(2-thiocyanatoethyl)carbamate (PubChem CID 87149300) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-(2-thiocyanatoethyl)carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-(2-thiocyanatoethyl)carbamate
PubChem CID87149300
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name9H-fluoren-9-ylmethyl N-(2-thiocyanatoethyl)carbamate
SMILESN#CSCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C18H16N2O2S/c19-12-23-10-9-20-18(21)22-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17H,9-11H2,(H,20,21)
InChIKeyHFJGYODYNNWBHA-UHFFFAOYSA-N
XLogP3.74
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-(2-thiocyanatoethyl)carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-(2-thiocyanatoethyl)carbamate (CID 87149300) is 9H-fluoren-9-ylmethyl N-(2-thiocyanatoethyl)carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-(2-thiocyanatoethyl)carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-(2-thiocyanatoethyl)carbamate is N#CSCCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-(2-thiocyanatoethyl)carbamate?
The InChIKey is HFJGYODYNNWBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c19-12-23-10-9-20-18(21)22-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17H,9-11H2,(H,20,21).
What are the key properties of 9H-fluoren-9-ylmethyl N-(2-thiocyanatoethyl)carbamate?
9H-fluoren-9-ylmethyl N-(2-thiocyanatoethyl)carbamate has a molecular weight of 324.41 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-(2-thiocyanatoethyl)carbamate is sourced from PubChem (CID 87149300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).