thiophene-2-carbonyl isocyanate

C6H3NO2S — CID 12608539

IUPACthiophene-2-carbonyl isocyanate
SMILESO=C=NC(=O)c1cccs1
InChIInChI=1S/C6H3NO2S/c8-4-7-6(9)5-2-1-3-10-5/h1-3H
InChIKeyAGXGGAVHNIUTIJ-UHFFFAOYSA-N
MW153.16 g/mol
LogP1.22
Rot. Bonds1

About thiophene-2-carbonyl isocyanate

thiophene-2-carbonyl isocyanate (PubChem CID 12608539) has the molecular formula C6H3NO2S and a molecular weight of 153.16 g/mol. Its IUPAC name is thiophene-2-carbonyl isocyanate.

Molecular Properties

Compound Namethiophene-2-carbonyl isocyanate
PubChem CID12608539
Molecular FormulaC6H3NO2S
Molecular Weight153.16 g/mol
Exact Mass152.99
IUPAC Namethiophene-2-carbonyl isocyanate
SMILESO=C=NC(=O)c1cccs1
InChIInChI=1S/C6H3NO2S/c8-4-7-6(9)5-2-1-3-10-5/h1-3H
InChIKeyAGXGGAVHNIUTIJ-UHFFFAOYSA-N
XLogP1.22
TPSA46.50 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 ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-Thiophenecarboxamide
CID 22063
N-hydroxythiophene-2-carboxamide
CID 239511
N-methylthiophene-2-carboxamide
CID 819552
3-Methylthiophene-2-carboxamide
CID 588128
N-Methoxy-N-methyl-2-thiophenecarboxamide
CID 3613942
2-Thiophenecarboxamide, N,N-dimethyl-
CID 141583
4-Methylthiophene-2-carboxamide
CID 2795529
5-(Methylsulfanyl)thiophene-2-carboxamide
CID 2740419
2-Thiophenecarbonylazide
CID 4191066
5-Methylthiophene-2-carbonyl azide
CID 11564531
N-(Aminocarbonyl)-2-thiophenecarboxamide
CID 395032
3-Bromothiophene-2-carbonyl isothiocyanate
CID 63796412

Frequently Asked Questions

What is the IUPAC name of thiophene-2-carbonyl isocyanate?
The IUPAC name of thiophene-2-carbonyl isocyanate (CID 12608539) is thiophene-2-carbonyl isocyanate.
What is the SMILES notation for thiophene-2-carbonyl isocyanate?
The canonical SMILES for thiophene-2-carbonyl isocyanate is O=C=NC(=O)c1cccs1.
What is the InChIKey of thiophene-2-carbonyl isocyanate?
The InChIKey is AGXGGAVHNIUTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3NO2S/c8-4-7-6(9)5-2-1-3-10-5/h1-3H.
What are the key properties of thiophene-2-carbonyl isocyanate?
thiophene-2-carbonyl isocyanate has a molecular weight of 153.16 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thiophene-2-carbonyl isocyanate is sourced from PubChem (CID 12608539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).