4-(4-fluorophenyl)sulfanyl-2-(propylamino)butanenitrile

C13H17FN2S — CID 63055475

IUPAC4-(4-fluorophenyl)sulfanyl-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCSc1ccc(F)cc1
InChIInChI=1S/C13H17FN2S/c1-2-8-16-12(10-15)7-9-17-13-5-3-11(14)4-6-13/h3-6,12,16H,2,7-9H2,1H3
InChIKeyRQYSLQKBQPCIPV-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.20
Rot. Bonds7

About 4-(4-fluorophenyl)sulfanyl-2-(propylamino)butanenitrile

4-(4-fluorophenyl)sulfanyl-2-(propylamino)butanenitrile (PubChem CID 63055475) has the molecular formula C13H17FN2S and a molecular weight of 252.36 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfanyl-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfanyl-2-(propylamino)butanenitrile
PubChem CID63055475
Molecular FormulaC13H17FN2S
Molecular Weight252.36 g/mol
Exact Mass252.11
IUPAC Name4-(4-fluorophenyl)sulfanyl-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCSc1ccc(F)cc1
InChIInChI=1S/C13H17FN2S/c1-2-8-16-12(10-15)7-9-17-13-5-3-11(14)4-6-13/h3-6,12,16H,2,7-9H2,1H3
InChIKeyRQYSLQKBQPCIPV-UHFFFAOYSA-N
XLogP3.20
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methoxyphenyl)sulfanyl-2-(propylamino)butanenitrile
CID 63054595
5-(4-fluorophenyl)sulfanyl-N-propylpentan-2-amine
CID 64619560
N-[2-(4-fluorophenyl)sulfanylethyl]pentan-3-amine
CID 60687608
2-(4-fluorophenyl)-2-(propylamino)acetonitrile
CID 43115180
2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)butanenitrile
CID 63054268
2-(ethylamino)-4-naphthalen-2-ylsulfanylbutanenitrile
CID 63053903
2-(propylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanenitrile
CID 63055136
4-(3-methoxypropylsulfanyl)-2-(propylamino)butanenitrile
CID 63855966
2-(propylamino)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanenitrile
CID 63054624
1-(4-fluorophenyl)sulfanyl-N-propylheptan-2-amine
CID 66066503
1-(4-fluorophenyl)sulfanyl-3-methyl-N-propylpentan-2-amine
CID 79446165
4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butanenitrile
CID 63029616

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfanyl-2-(propylamino)butanenitrile?
The IUPAC name of 4-(4-fluorophenyl)sulfanyl-2-(propylamino)butanenitrile (CID 63055475) is 4-(4-fluorophenyl)sulfanyl-2-(propylamino)butanenitrile.
What is the SMILES notation for 4-(4-fluorophenyl)sulfanyl-2-(propylamino)butanenitrile?
The canonical SMILES for 4-(4-fluorophenyl)sulfanyl-2-(propylamino)butanenitrile is CCCNC(C#N)CCSc1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)sulfanyl-2-(propylamino)butanenitrile?
The InChIKey is RQYSLQKBQPCIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2S/c1-2-8-16-12(10-15)7-9-17-13-5-3-11(14)4-6-13/h3-6,12,16H,2,7-9H2,1H3.
What are the key properties of 4-(4-fluorophenyl)sulfanyl-2-(propylamino)butanenitrile?
4-(4-fluorophenyl)sulfanyl-2-(propylamino)butanenitrile has a molecular weight of 252.36 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfanyl-2-(propylamino)butanenitrile is sourced from PubChem (CID 63055475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).