9-ethyl-3-isothiocyanatocarbazole

C15H12N2S — CID 5018372

IUPAC9-ethyl-3-isothiocyanatocarbazole
SMILESCCn1c2ccccc2c2cc(N=C=S)ccc21
InChIInChI=1S/C15H12N2S/c1-2-17-14-6-4-3-5-12(14)13-9-11(16-10-18)7-8-15(13)17/h3-9H,2H2,1H3
InChIKeyZDIOYNRRDHVBJM-UHFFFAOYSA-N
MW252.34 g/mol
LogP4.55
Rot. Bonds2

About 9-ethyl-3-isothiocyanatocarbazole

9-ethyl-3-isothiocyanatocarbazole (PubChem CID 5018372) has the molecular formula C15H12N2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 9-ethyl-3-isothiocyanatocarbazole.

Molecular Properties

Compound Name9-ethyl-3-isothiocyanatocarbazole
PubChem CID5018372
Molecular FormulaC15H12N2S
Molecular Weight252.34 g/mol
Exact Mass252.07
IUPAC Name9-ethyl-3-isothiocyanatocarbazole
SMILESCCn1c2ccccc2c2cc(N=C=S)ccc21
InChIInChI=1S/C15H12N2S/c1-2-17-14-6-4-3-5-12(14)13-9-11(16-10-18)7-8-15(13)17/h3-9H,2H2,1H3
InChIKeyZDIOYNRRDHVBJM-UHFFFAOYSA-N
XLogP4.55
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 9-ethyl-3-isothiocyanatocarbazole?
The IUPAC name of 9-ethyl-3-isothiocyanatocarbazole (CID 5018372) is 9-ethyl-3-isothiocyanatocarbazole.
What is the SMILES notation for 9-ethyl-3-isothiocyanatocarbazole?
The canonical SMILES for 9-ethyl-3-isothiocyanatocarbazole is CCn1c2ccccc2c2cc(N=C=S)ccc21.
What is the InChIKey of 9-ethyl-3-isothiocyanatocarbazole?
The InChIKey is ZDIOYNRRDHVBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2S/c1-2-17-14-6-4-3-5-12(14)13-9-11(16-10-18)7-8-15(13)17/h3-9H,2H2,1H3.
What are the key properties of 9-ethyl-3-isothiocyanatocarbazole?
9-ethyl-3-isothiocyanatocarbazole has a molecular weight of 252.34 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-3-isothiocyanatocarbazole is sourced from PubChem (CID 5018372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).