4-cyanobenzoyl isothiocyanate

C9H4N2OS — CID 22908117

IUPAC4-cyanobenzoyl isothiocyanate
SMILESN#Cc1ccc(C(=O)N=C=S)cc1
InChIInChI=1S/C9H4N2OS/c10-5-7-1-3-8(4-2-7)9(12)11-6-13/h1-4H
InChIKeyYHOPMABNZKSKRS-UHFFFAOYSA-N
MW188.21 g/mol
LogP1.80
Rot. Bonds1

About 4-cyanobenzoyl isothiocyanate

4-cyanobenzoyl isothiocyanate (PubChem CID 22908117) has the molecular formula C9H4N2OS and a molecular weight of 188.21 g/mol. Its IUPAC name is 4-cyanobenzoyl isothiocyanate.

Molecular Properties

Compound Name4-cyanobenzoyl isothiocyanate
PubChem CID22908117
Molecular FormulaC9H4N2OS
Molecular Weight188.21 g/mol
Exact Mass188.00
IUPAC Name4-cyanobenzoyl isothiocyanate
SMILESN#Cc1ccc(C(=O)N=C=S)cc1
InChIInChI=1S/C9H4N2OS/c10-5-7-1-3-8(4-2-7)9(12)11-6-13/h1-4H
InChIKeyYHOPMABNZKSKRS-UHFFFAOYSA-N
XLogP1.80
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.21
LogP ≤ 51.80
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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Related Compounds

N-(1-aminoethylidene)-4-cyanobenzamide
CID 130019001
4-cyanobenzoyl bromide
CID 22321969
N-[amino(phenyl)methylidene]-4-cyanobenzamide
CID 100992622
4-(2-hydroxy-2-methylpropanoyl)benzonitrile
CID 13026809
2,3-bis(4-cyanobenzoyl)butanedioic acid
CID 101374827
4-(1-cyano-2-sulfanylideneethenyl)benzonitrile
CID 102414946
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
4-(2-bromopropanoyl)benzonitrile
CID 22563379
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-cyanobenzenecarbodithioic acid
CID 22103916
4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
CID 143092432
4-[1,2-dichloro-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 139674424

Frequently Asked Questions

What is the IUPAC name of 4-cyanobenzoyl isothiocyanate?
The IUPAC name of 4-cyanobenzoyl isothiocyanate (CID 22908117) is 4-cyanobenzoyl isothiocyanate.
What is the SMILES notation for 4-cyanobenzoyl isothiocyanate?
The canonical SMILES for 4-cyanobenzoyl isothiocyanate is N#Cc1ccc(C(=O)N=C=S)cc1.
What is the InChIKey of 4-cyanobenzoyl isothiocyanate?
The InChIKey is YHOPMABNZKSKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4N2OS/c10-5-7-1-3-8(4-2-7)9(12)11-6-13/h1-4H.
What are the key properties of 4-cyanobenzoyl isothiocyanate?
4-cyanobenzoyl isothiocyanate has a molecular weight of 188.21 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyanobenzoyl isothiocyanate is sourced from PubChem (CID 22908117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).