4-[4-[2-fluoro-1-(propan-2-ylsulfanylamino)propan-2-yl]phenyl]benzonitrile

C19H21FN2S — CID 142025629

IUPAC4-[4-[2-fluoro-1-(propan-2-ylsulfanylamino)propan-2-yl]phenyl]benzonitrile
SMILESCC(C)SNCC(C)(F)c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H21FN2S/c1-14(2)23-22-13-19(3,20)18-10-8-17(9-11-18)16-6-4-15(12-21)5-7-16/h4-11,14,22H,13H2,1-3H3
InChIKeyYJHCBAGHRCPWNA-UHFFFAOYSA-N
MW328.46 g/mol
LogP5.06
Rot. Bonds6

About 4-[4-[2-fluoro-1-(propan-2-ylsulfanylamino)propan-2-yl]phenyl]benzonitrile

4-[4-[2-fluoro-1-(propan-2-ylsulfanylamino)propan-2-yl]phenyl]benzonitrile (PubChem CID 142025629) has the molecular formula C19H21FN2S and a molecular weight of 328.46 g/mol. Its IUPAC name is 4-[4-[2-fluoro-1-(propan-2-ylsulfanylamino)propan-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-fluoro-1-(propan-2-ylsulfanylamino)propan-2-yl]phenyl]benzonitrile
PubChem CID142025629
Molecular FormulaC19H21FN2S
Molecular Weight328.46 g/mol
Exact Mass328.14
IUPAC Name4-[4-[2-fluoro-1-(propan-2-ylsulfanylamino)propan-2-yl]phenyl]benzonitrile
SMILESCC(C)SNCC(C)(F)c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H21FN2S/c1-14(2)23-22-13-19(3,20)18-10-8-17(9-11-18)16-6-4-15(12-21)5-7-16/h4-11,14,22H,13H2,1-3H3
InChIKeyYJHCBAGHRCPWNA-UHFFFAOYSA-N
XLogP5.06
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.46
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 103367077

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-fluoro-1-(propan-2-ylsulfanylamino)propan-2-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[2-fluoro-1-(propan-2-ylsulfanylamino)propan-2-yl]phenyl]benzonitrile (CID 142025629) is 4-[4-[2-fluoro-1-(propan-2-ylsulfanylamino)propan-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[2-fluoro-1-(propan-2-ylsulfanylamino)propan-2-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[2-fluoro-1-(propan-2-ylsulfanylamino)propan-2-yl]phenyl]benzonitrile is CC(C)SNCC(C)(F)c1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[4-[2-fluoro-1-(propan-2-ylsulfanylamino)propan-2-yl]phenyl]benzonitrile?
The InChIKey is YJHCBAGHRCPWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2S/c1-14(2)23-22-13-19(3,20)18-10-8-17(9-11-18)16-6-4-15(12-21)5-7-16/h4-11,14,22H,13H2,1-3H3.
What are the key properties of 4-[4-[2-fluoro-1-(propan-2-ylsulfanylamino)propan-2-yl]phenyl]benzonitrile?
4-[4-[2-fluoro-1-(propan-2-ylsulfanylamino)propan-2-yl]phenyl]benzonitrile has a molecular weight of 328.46 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-fluoro-1-(propan-2-ylsulfanylamino)propan-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 142025629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).