3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]propanenitrile

C7H10N2O2S — CID 60694304

IUPAC3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]propanenitrile
SMILESN#CCCNC1C=CS(=O)(=O)C1
InChIInChI=1S/C7H10N2O2S/c8-3-1-4-9-7-2-5-12(10,11)6-7/h2,5,7,9H,1,4,6H2
InChIKeyIAZRJAIUYVUUOR-UHFFFAOYSA-N
MW186.24 g/mol
LogP-0.20
Rot. Bonds3

About 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]propanenitrile

3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]propanenitrile (PubChem CID 60694304) has the molecular formula C7H10N2O2S and a molecular weight of 186.24 g/mol. Its IUPAC name is 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]propanenitrile
PubChem CID60694304
Molecular FormulaC7H10N2O2S
Molecular Weight186.24 g/mol
Exact Mass186.05
IUPAC Name3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]propanenitrile
SMILESN#CCCNC1C=CS(=O)(=O)C1
InChIInChI=1S/C7H10N2O2S/c8-3-1-4-9-7-2-5-12(10,11)6-7/h2,5,7,9H,1,4,6H2
InChIKeyIAZRJAIUYVUUOR-UHFFFAOYSA-N
XLogP-0.20
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]propanenitrile?
The IUPAC name of 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]propanenitrile (CID 60694304) is 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]propanenitrile.
What is the SMILES notation for 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]propanenitrile?
The canonical SMILES for 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]propanenitrile is N#CCCNC1C=CS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]propanenitrile?
The InChIKey is IAZRJAIUYVUUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S/c8-3-1-4-9-7-2-5-12(10,11)6-7/h2,5,7,9H,1,4,6H2.
What are the key properties of 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]propanenitrile?
3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]propanenitrile has a molecular weight of 186.24 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]propanenitrile is sourced from PubChem (CID 60694304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).