3-(2-methylfuran-3-yl)sulfanyl-2-phenyl-2-(propan-2-ylamino)propanenitrile

C17H20N2OS — CID 107781756

IUPAC3-(2-methylfuran-3-yl)sulfanyl-2-phenyl-2-(propan-2-ylamino)propanenitrile
SMILESCc1occc1SCC(C#N)(NC(C)C)c1ccccc1
InChIInChI=1S/C17H20N2OS/c1-13(2)19-17(11-18,15-7-5-4-6-8-15)12-21-16-9-10-20-14(16)3/h4-10,13,19H,12H2,1-3H3
InChIKeyHLOWQAKLCWPFLW-UHFFFAOYSA-N
MW300.43 g/mol
LogP4.10
Rot. Bonds6

About 3-(2-methylfuran-3-yl)sulfanyl-2-phenyl-2-(propan-2-ylamino)propanenitrile

3-(2-methylfuran-3-yl)sulfanyl-2-phenyl-2-(propan-2-ylamino)propanenitrile (PubChem CID 107781756) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 3-(2-methylfuran-3-yl)sulfanyl-2-phenyl-2-(propan-2-ylamino)propanenitrile.

Molecular Properties

Compound Name3-(2-methylfuran-3-yl)sulfanyl-2-phenyl-2-(propan-2-ylamino)propanenitrile
PubChem CID107781756
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name3-(2-methylfuran-3-yl)sulfanyl-2-phenyl-2-(propan-2-ylamino)propanenitrile
SMILESCc1occc1SCC(C#N)(NC(C)C)c1ccccc1
InChIInChI=1S/C17H20N2OS/c1-13(2)19-17(11-18,15-7-5-4-6-8-15)12-21-16-9-10-20-14(16)3/h4-10,13,19H,12H2,1-3H3
InChIKeyHLOWQAKLCWPFLW-UHFFFAOYSA-N
XLogP4.10
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-oxazol-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile
CID 106924647
2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile
CID 107781707
2-(cyclopropylamino)-2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanenitrile
CID 107781741
4-butylsulfanyl-2-phenyl-2-(propan-2-ylamino)butanenitrile
CID 116693027
2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanenitrile
CID 107781762
3-[2-(dimethylamino)ethyl-methylamino]-2-phenyl-2-(propan-2-ylamino)propanenitrile
CID 63698566
2-amino-2-cyclopropyl-3-(2-methylfuran-3-yl)sulfanylpropanenitrile
CID 107781761
2-phenyl-2-(propan-2-ylamino)-3-(2-propoxyethoxy)propanenitrile
CID 63685486
4-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile
CID 116693417
3-(3,3-dimethylbutoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile
CID 66227659
4-(4-methylpyrazol-1-yl)-2-phenyl-2-(propan-2-ylamino)butanenitrile
CID 116692718
3-(2-methylpentoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile
CID 103284816

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylfuran-3-yl)sulfanyl-2-phenyl-2-(propan-2-ylamino)propanenitrile?
The IUPAC name of 3-(2-methylfuran-3-yl)sulfanyl-2-phenyl-2-(propan-2-ylamino)propanenitrile (CID 107781756) is 3-(2-methylfuran-3-yl)sulfanyl-2-phenyl-2-(propan-2-ylamino)propanenitrile.
What is the SMILES notation for 3-(2-methylfuran-3-yl)sulfanyl-2-phenyl-2-(propan-2-ylamino)propanenitrile?
The canonical SMILES for 3-(2-methylfuran-3-yl)sulfanyl-2-phenyl-2-(propan-2-ylamino)propanenitrile is Cc1occc1SCC(C#N)(NC(C)C)c1ccccc1.
What is the InChIKey of 3-(2-methylfuran-3-yl)sulfanyl-2-phenyl-2-(propan-2-ylamino)propanenitrile?
The InChIKey is HLOWQAKLCWPFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-13(2)19-17(11-18,15-7-5-4-6-8-15)12-21-16-9-10-20-14(16)3/h4-10,13,19H,12H2,1-3H3.
What are the key properties of 3-(2-methylfuran-3-yl)sulfanyl-2-phenyl-2-(propan-2-ylamino)propanenitrile?
3-(2-methylfuran-3-yl)sulfanyl-2-phenyl-2-(propan-2-ylamino)propanenitrile has a molecular weight of 300.43 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylfuran-3-yl)sulfanyl-2-phenyl-2-(propan-2-ylamino)propanenitrile is sourced from PubChem (CID 107781756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).