4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]butanenitrile

C13H16N2O2S — CID 115231488

IUPAC4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]butanenitrile
SMILESN#CCCCNc1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C13H16N2O2S/c14-7-1-2-8-15-12-5-6-13-11(10-12)4-3-9-18(13,16)17/h5-6,10,15H,1-4,8-9H2
InChIKeyBWXUVYLQCNAALE-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.12
Rot. Bonds4

About 4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]butanenitrile

4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]butanenitrile (PubChem CID 115231488) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]butanenitrile.

Molecular Properties

Compound Name4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]butanenitrile
PubChem CID115231488
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]butanenitrile
SMILESN#CCCCNc1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C13H16N2O2S/c14-7-1-2-8-15-12-5-6-13-11(10-12)4-3-9-18(13,16)17/h5-6,10,15H,1-4,8-9H2
InChIKeyBWXUVYLQCNAALE-UHFFFAOYSA-N
XLogP2.12
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.12
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 4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]butanenitrile?
The IUPAC name of 4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]butanenitrile (CID 115231488) is 4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]butanenitrile.
What is the SMILES notation for 4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]butanenitrile?
The canonical SMILES for 4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]butanenitrile is N#CCCCNc1ccc2c(c1)CCCS2(=O)=O.
What is the InChIKey of 4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]butanenitrile?
The InChIKey is BWXUVYLQCNAALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c14-7-1-2-8-15-12-5-6-13-11(10-12)4-3-9-18(13,16)17/h5-6,10,15H,1-4,8-9H2.
What are the key properties of 4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]butanenitrile?
4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]butanenitrile has a molecular weight of 264.35 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]butanenitrile is sourced from PubChem (CID 115231488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).