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

C12H14N2O2S — CID 115230703

IUPAC3-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]propanenitrile
SMILESN#CCCNc1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C12H14N2O2S/c13-6-2-7-14-11-4-5-12-10(9-11)3-1-8-17(12,15)16/h4-5,9,14H,1-3,7-8H2
InChIKeyGBRAJZXWJHIALR-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.73
Rot. Bonds3

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

3-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]propanenitrile (PubChem CID 115230703) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]propanenitrile
PubChem CID115230703
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name3-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]propanenitrile
SMILESN#CCCNc1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C12H14N2O2S/c13-6-2-7-14-11-4-5-12-10(9-11)3-1-8-17(12,15)16/h4-5,9,14H,1-3,7-8H2
InChIKeyGBRAJZXWJHIALR-UHFFFAOYSA-N
XLogP1.73
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.73
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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Related Compounds

4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]butanenitrile
CID 115231488
3-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylamino]propanenitrile
CID 115230821
(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)carbamothioic S-acid
CID 115169744
2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2,2-difluoroacetonitrile
CID 116840651
1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-3-methylurea
CID 115168931
(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylcyanamide
CID 117043257
6-tert-butyl-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 58095516
N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N-methylethane-1,2-diamine
CID 115195897
2-chloro-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)ethanone
CID 116917851
1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile
CID 116842214
6-(1,1-difluoropropyl)-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 116841318
N-(2-cyanophenyl)-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774350

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]propanenitrile?
The IUPAC name of 3-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]propanenitrile (CID 115230703) is 3-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]propanenitrile.
What is the SMILES notation for 3-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]propanenitrile?
The canonical SMILES for 3-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]propanenitrile is N#CCCNc1ccc2c(c1)CCCS2(=O)=O.
What is the InChIKey of 3-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]propanenitrile?
The InChIKey is GBRAJZXWJHIALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c13-6-2-7-14-11-4-5-12-10(9-11)3-1-8-17(12,15)16/h4-5,9,14H,1-3,7-8H2.
What are the key properties of 3-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]propanenitrile?
3-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]propanenitrile has a molecular weight of 250.32 g/mol, XLogP of 1.73, 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-3,4-dihydro-2H-thiochromen-6-yl)amino]propanenitrile is sourced from PubChem (CID 115230703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).