furan-2-carbonyl isothiocyanate

C6H3NO2S — CID 2759243

IUPACfuran-2-carbonyl isothiocyanate
SMILESO=C(N=C=S)c1ccco1
InChIInChI=1S/C6H3NO2S/c8-6(7-4-10)5-2-1-3-9-5/h1-3H
InChIKeyILQPDHJLKUOZTC-UHFFFAOYSA-N
MW153.16 g/mol
LogP1.52
Rot. Bonds1

About furan-2-carbonyl isothiocyanate

furan-2-carbonyl isothiocyanate (PubChem CID 2759243) has the molecular formula C6H3NO2S and a molecular weight of 153.16 g/mol. Its IUPAC name is furan-2-carbonyl isothiocyanate.

Molecular Properties

Compound Namefuran-2-carbonyl isothiocyanate
PubChem CID2759243
Molecular FormulaC6H3NO2S
Molecular Weight153.16 g/mol
Exact Mass152.99
IUPAC Namefuran-2-carbonyl isothiocyanate
SMILESO=C(N=C=S)c1ccco1
InChIInChI=1S/C6H3NO2S/c8-6(7-4-10)5-2-1-3-9-5/h1-3H
InChIKeyILQPDHJLKUOZTC-UHFFFAOYSA-N
XLogP1.52
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.16
LogP ≤ 51.52
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

Furamide
CID 69108
2-Furancarboxylic acid, hydrazide
CID 18731
Furan-2-carbothioamide
CID 2777138
2-(Isothiocyanatomethyl)furan
CID 78380
2-(Isocyanatomethyl)furan
CID 4223811
5-Methylfuran-2-carboxamide
CID 5166334
2-Furancarboxamide, N-(aminoiminomethyl)-
CID 3039131
2-(Isocyanomethyl)furan
CID 2771559
N-(carbamothioylamino)furan-2-carboxamide
CID 2798277
N',N'-dimethylfuran-2-carbohydrazide
CID 468638
2-Furancarboxamide, N,N-dimethyl-
CID 139401
N-methylfuran-2-carboxamide
CID 3352049

Frequently Asked Questions

What is the IUPAC name of furan-2-carbonyl isothiocyanate?
The IUPAC name of furan-2-carbonyl isothiocyanate (CID 2759243) is furan-2-carbonyl isothiocyanate.
What is the SMILES notation for furan-2-carbonyl isothiocyanate?
The canonical SMILES for furan-2-carbonyl isothiocyanate is O=C(N=C=S)c1ccco1.
What is the InChIKey of furan-2-carbonyl isothiocyanate?
The InChIKey is ILQPDHJLKUOZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3NO2S/c8-6(7-4-10)5-2-1-3-9-5/h1-3H.
What are the key properties of furan-2-carbonyl isothiocyanate?
furan-2-carbonyl isothiocyanate has a molecular weight of 153.16 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-carbonyl isothiocyanate is sourced from PubChem (CID 2759243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).