4-isothiocyanatobenzonitrile

C8H4N2S — CID 17626

IUPAC4-isothiocyanatobenzonitrile
SMILESN#Cc1ccc(N=C=S)cc1
InChIInChI=1S/C8H4N2S/c9-5-7-1-3-8(4-2-7)10-6-11/h1-4H
InChIKeyDZFKAXLNKZXNHD-UHFFFAOYSA-N
MW160.20 g/mol
LogP2.29
Rot. Bonds1

About 4-isothiocyanatobenzonitrile

4-isothiocyanatobenzonitrile (PubChem CID 17626) has the molecular formula C8H4N2S and a molecular weight of 160.20 g/mol. Its IUPAC name is 4-isothiocyanatobenzonitrile.

Molecular Properties

Compound Name4-isothiocyanatobenzonitrile
PubChem CID17626
Molecular FormulaC8H4N2S
Molecular Weight160.20 g/mol
Exact Mass160.01
IUPAC Name4-isothiocyanatobenzonitrile
SMILESN#Cc1ccc(N=C=S)cc1
InChIInChI=1S/C8H4N2S/c9-5-7-1-3-8(4-2-7)10-6-11/h1-4H
InChIKeyDZFKAXLNKZXNHD-UHFFFAOYSA-N
XLogP2.29
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.20
LogP ≤ 52.29
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'}

Analyze 4-isothiocyanatobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-isothiocyanatobenzonitrile?
The IUPAC name of 4-isothiocyanatobenzonitrile (CID 17626) is 4-isothiocyanatobenzonitrile.
What is the SMILES notation for 4-isothiocyanatobenzonitrile?
The canonical SMILES for 4-isothiocyanatobenzonitrile is N#Cc1ccc(N=C=S)cc1.
What is the InChIKey of 4-isothiocyanatobenzonitrile?
The InChIKey is DZFKAXLNKZXNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2S/c9-5-7-1-3-8(4-2-7)10-6-11/h1-4H.
What are the key properties of 4-isothiocyanatobenzonitrile?
4-isothiocyanatobenzonitrile has a molecular weight of 160.20 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanatobenzonitrile is sourced from PubChem (CID 17626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).