4-(butylaminosulfanyl)benzonitrile

C11H14N2S — CID 155224807

IUPAC4-(butylaminosulfanyl)benzonitrile
SMILESCCCCNSc1ccc(C#N)cc1
InChIInChI=1S/C11H14N2S/c1-2-3-8-13-14-11-6-4-10(9-12)5-7-11/h4-7,13H,2-3,8H2,1H3
InChIKeyWIYRYBCJYNUAAA-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.96
Rot. Bonds5

About 4-(butylaminosulfanyl)benzonitrile

4-(butylaminosulfanyl)benzonitrile (PubChem CID 155224807) has the molecular formula C11H14N2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 4-(butylaminosulfanyl)benzonitrile.

Molecular Properties

Compound Name4-(butylaminosulfanyl)benzonitrile
PubChem CID155224807
Molecular FormulaC11H14N2S
Molecular Weight206.31 g/mol
Exact Mass206.09
IUPAC Name4-(butylaminosulfanyl)benzonitrile
SMILESCCCCNSc1ccc(C#N)cc1
InChIInChI=1S/C11H14N2S/c1-2-3-8-13-14-11-6-4-10(9-12)5-7-11/h4-7,13H,2-3,8H2,1H3
InChIKeyWIYRYBCJYNUAAA-UHFFFAOYSA-N
XLogP2.96
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-cyanobenzenesulfonamide
CID 3555489
4-(decylamino)benzonitrile
CID 23349332
4-[2-(4-pentylphenyl)ethynyl]benzonitrile
CID 57358257
3-butyl-1-(4-cyanophenyl)-1-methylthiourea
CID 116508407
4-[[[2-(butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
CID 10731687
4-(1-cyanopentylamino)benzonitrile
CID 68657806
4-heptylbenzonitrile
CID 575863
4-(6-butylsulfanylnaphthalen-2-yl)benzonitrile
CID 15474608
4-methylbenzonitrile;N-(2-methylprop-2-enyl)butan-1-amine
CID 143868789
4-decoxybenzonitrile
CID 19021371
[2-(butylamino)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140972
azane;benzene-1,4-dicarbonitrile
CID 174336566

Frequently Asked Questions

What is the IUPAC name of 4-(butylaminosulfanyl)benzonitrile?
The IUPAC name of 4-(butylaminosulfanyl)benzonitrile (CID 155224807) is 4-(butylaminosulfanyl)benzonitrile.
What is the SMILES notation for 4-(butylaminosulfanyl)benzonitrile?
The canonical SMILES for 4-(butylaminosulfanyl)benzonitrile is CCCCNSc1ccc(C#N)cc1.
What is the InChIKey of 4-(butylaminosulfanyl)benzonitrile?
The InChIKey is WIYRYBCJYNUAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S/c1-2-3-8-13-14-11-6-4-10(9-12)5-7-11/h4-7,13H,2-3,8H2,1H3.
What are the key properties of 4-(butylaminosulfanyl)benzonitrile?
4-(butylaminosulfanyl)benzonitrile has a molecular weight of 206.31 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylaminosulfanyl)benzonitrile is sourced from PubChem (CID 155224807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).