3-isothiocyanato-9H-pyrido[3,4-b]indole

C12H7N3S — CID 14146437

IUPAC3-isothiocyanato-9H-pyrido[3,4-b]indole
SMILESS=C=Nc1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C12H7N3S/c16-7-14-12-5-9-8-3-1-2-4-10(8)15-11(9)6-13-12/h1-6,15H
InChIKeyNEOUOHDNZDRDNJ-UHFFFAOYSA-N
MW225.28 g/mol
LogP3.45
Rot. Bonds1

About 3-isothiocyanato-9H-pyrido[3,4-b]indole

3-isothiocyanato-9H-pyrido[3,4-b]indole (PubChem CID 14146437) has the molecular formula C12H7N3S and a molecular weight of 225.28 g/mol. Its IUPAC name is 3-isothiocyanato-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name3-isothiocyanato-9H-pyrido[3,4-b]indole
PubChem CID14146437
Molecular FormulaC12H7N3S
Molecular Weight225.28 g/mol
Exact Mass225.04
IUPAC Name3-isothiocyanato-9H-pyrido[3,4-b]indole
SMILESS=C=Nc1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C12H7N3S/c16-7-14-12-5-9-8-3-1-2-4-10(8)15-11(9)6-13-12/h1-6,15H
InChIKeyNEOUOHDNZDRDNJ-UHFFFAOYSA-N
XLogP3.45
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 53.45
H-Bond Donors ≤ 51
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 3-isothiocyanato-9H-pyrido[3,4-b]indole?
The IUPAC name of 3-isothiocyanato-9H-pyrido[3,4-b]indole (CID 14146437) is 3-isothiocyanato-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 3-isothiocyanato-9H-pyrido[3,4-b]indole?
The canonical SMILES for 3-isothiocyanato-9H-pyrido[3,4-b]indole is S=C=Nc1cc2c(cn1)[nH]c1ccccc12.
What is the InChIKey of 3-isothiocyanato-9H-pyrido[3,4-b]indole?
The InChIKey is NEOUOHDNZDRDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3S/c16-7-14-12-5-9-8-3-1-2-4-10(8)15-11(9)6-13-12/h1-6,15H.
What are the key properties of 3-isothiocyanato-9H-pyrido[3,4-b]indole?
3-isothiocyanato-9H-pyrido[3,4-b]indole has a molecular weight of 225.28 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isothiocyanato-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 14146437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).