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

C14H20N2OS — CID 63054595

IUPAC4-(4-methoxyphenyl)sulfanyl-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCSc1ccc(OC)cc1
InChIInChI=1S/C14H20N2OS/c1-3-9-16-12(11-15)8-10-18-14-6-4-13(17-2)5-7-14/h4-7,12,16H,3,8-10H2,1-2H3
InChIKeyHQHZDGJRUACWFF-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.07
Rot. Bonds8

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

4-(4-methoxyphenyl)sulfanyl-2-(propylamino)butanenitrile (PubChem CID 63054595) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfanyl-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)sulfanyl-2-(propylamino)butanenitrile
PubChem CID63054595
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name4-(4-methoxyphenyl)sulfanyl-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCSc1ccc(OC)cc1
InChIInChI=1S/C14H20N2OS/c1-3-9-16-12(11-15)8-10-18-14-6-4-13(17-2)5-7-14/h4-7,12,16H,3,8-10H2,1-2H3
InChIKeyHQHZDGJRUACWFF-UHFFFAOYSA-N
XLogP3.07
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluorophenyl)sulfanyl-2-(propylamino)butanenitrile
CID 63055475
4-(3-methoxyphenoxy)-2-(propylamino)butanenitrile
CID 55144295
2-(ethylamino)-4-naphthalen-2-ylsulfanylbutanenitrile
CID 63053903
4-(3-methoxypropylsulfanyl)-2-(propylamino)butanenitrile
CID 63855966
2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)butanenitrile
CID 63054268
2-(ethylamino)-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanenitrile
CID 63054769
4-(3-propan-2-ylphenoxy)-2-(propylamino)butanenitrile
CID 63027244
2-(propylamino)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanenitrile
CID 63054624
2-(propylamino)-4-(2,3,6-trimethylphenoxy)butanenitrile
CID 63028844
2-(ethylamino)-4-(4-propoxyphenoxy)butanenitrile
CID 63028658
4-ethylsulfanyl-2-(2-methoxyethylamino)butanenitrile
CID 116504313
2-(4-methoxyphenyl)sulfanyl-N-propylpentan-3-amine
CID 64619962

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfanyl-2-(propylamino)butanenitrile?
The IUPAC name of 4-(4-methoxyphenyl)sulfanyl-2-(propylamino)butanenitrile (CID 63054595) is 4-(4-methoxyphenyl)sulfanyl-2-(propylamino)butanenitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)sulfanyl-2-(propylamino)butanenitrile?
The canonical SMILES for 4-(4-methoxyphenyl)sulfanyl-2-(propylamino)butanenitrile is CCCNC(C#N)CCSc1ccc(OC)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)sulfanyl-2-(propylamino)butanenitrile?
The InChIKey is HQHZDGJRUACWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-3-9-16-12(11-15)8-10-18-14-6-4-13(17-2)5-7-14/h4-7,12,16H,3,8-10H2,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)sulfanyl-2-(propylamino)butanenitrile?
4-(4-methoxyphenyl)sulfanyl-2-(propylamino)butanenitrile has a molecular weight of 264.39 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)sulfanyl-2-(propylamino)butanenitrile is sourced from PubChem (CID 63054595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).