4-(2-phenylsulfanylpropylamino)benzonitrile

C16H16N2S — CID 133324626

IUPAC4-(2-phenylsulfanylpropylamino)benzonitrile
SMILESCC(CNc1ccc(C#N)cc1)Sc1ccccc1
InChIInChI=1S/C16H16N2S/c1-13(19-16-5-3-2-4-6-16)12-18-15-9-7-14(11-17)8-10-15/h2-10,13,18H,12H2,1H3
InChIKeyPMFJRHMRPJIGAD-UHFFFAOYSA-N
MW268.39 g/mol
LogP4.15
Rot. Bonds5

About 4-(2-phenylsulfanylpropylamino)benzonitrile

4-(2-phenylsulfanylpropylamino)benzonitrile (PubChem CID 133324626) has the molecular formula C16H16N2S and a molecular weight of 268.39 g/mol. Its IUPAC name is 4-(2-phenylsulfanylpropylamino)benzonitrile.

Molecular Properties

Compound Name4-(2-phenylsulfanylpropylamino)benzonitrile
PubChem CID133324626
Molecular FormulaC16H16N2S
Molecular Weight268.39 g/mol
Exact Mass268.10
IUPAC Name4-(2-phenylsulfanylpropylamino)benzonitrile
SMILESCC(CNc1ccc(C#N)cc1)Sc1ccccc1
InChIInChI=1S/C16H16N2S/c1-13(19-16-5-3-2-4-6-16)12-18-15-9-7-14(11-17)8-10-15/h2-10,13,18H,12H2,1H3
InChIKeyPMFJRHMRPJIGAD-UHFFFAOYSA-N
XLogP4.15
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-methoxyphenyl)sulfanylpropyl]aniline
CID 55092272
N-(2-methylsulfanylpropyl)aniline
CID 62582287
4-(1-hydroxypropan-2-ylsulfanyl)benzonitrile
CID 115659056
[2-(4-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806738
3-(4-cyanoanilino)-2-hydroxypropanoic acid
CID 83701637
(4-cyanophenyl)methyl (2S)-2-phenylsulfanylpropanoate
CID 7806604
4-(anilinomethyl)benzonitrile
CID 11148468
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111676892
2-methylsulfanyl-N-(2-phenylsulfanylpropyl)propanamide
CID 71994113
N-(2-thiophen-2-ylsulfanylpropyl)aniline
CID 62578377
1-fluoropropan-2-ylsulfanylbenzene
CID 15563457
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 7842871

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylsulfanylpropylamino)benzonitrile?
The IUPAC name of 4-(2-phenylsulfanylpropylamino)benzonitrile (CID 133324626) is 4-(2-phenylsulfanylpropylamino)benzonitrile.
What is the SMILES notation for 4-(2-phenylsulfanylpropylamino)benzonitrile?
The canonical SMILES for 4-(2-phenylsulfanylpropylamino)benzonitrile is CC(CNc1ccc(C#N)cc1)Sc1ccccc1.
What is the InChIKey of 4-(2-phenylsulfanylpropylamino)benzonitrile?
The InChIKey is PMFJRHMRPJIGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S/c1-13(19-16-5-3-2-4-6-16)12-18-15-9-7-14(11-17)8-10-15/h2-10,13,18H,12H2,1H3.
What are the key properties of 4-(2-phenylsulfanylpropylamino)benzonitrile?
4-(2-phenylsulfanylpropylamino)benzonitrile has a molecular weight of 268.39 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylsulfanylpropylamino)benzonitrile is sourced from PubChem (CID 133324626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).