4-(4-aminophenyl)sulfanylbenzene-1,3-dicarbonitrile

C14H9N3S — CID 91878310

IUPAC4-(4-aminophenyl)sulfanylbenzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(Sc2ccc(N)cc2)c(C#N)c1
InChIInChI=1S/C14H9N3S/c15-8-10-1-6-14(11(7-10)9-16)18-13-4-2-12(17)3-5-13/h1-7H,17H2
InChIKeyAGFXZYIHPFFQKD-UHFFFAOYSA-N
MW251.31 g/mol
LogP3.16
Rot. Bonds2

About 4-(4-aminophenyl)sulfanylbenzene-1,3-dicarbonitrile

4-(4-aminophenyl)sulfanylbenzene-1,3-dicarbonitrile (PubChem CID 91878310) has the molecular formula C14H9N3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfanylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-(4-aminophenyl)sulfanylbenzene-1,3-dicarbonitrile
PubChem CID91878310
Molecular FormulaC14H9N3S
Molecular Weight251.31 g/mol
Exact Mass251.05
IUPAC Name4-(4-aminophenyl)sulfanylbenzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(Sc2ccc(N)cc2)c(C#N)c1
InChIInChI=1S/C14H9N3S/c15-8-10-1-6-14(11(7-10)9-16)18-13-4-2-12(17)3-5-13/h1-7H,17H2
InChIKeyAGFXZYIHPFFQKD-UHFFFAOYSA-N
XLogP3.16
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile
CID 91878360
5-amino-2-(4-methylphenyl)sulfanylbenzonitrile
CID 2767428
2-[2-(4-aminophenyl)sulfanyl-5-cyanophenyl]acetic acid
CID 91878314
5-amino-2-(4-methoxyphenyl)sulfanylbenzonitrile
CID 2769212
4-(4-amino-2-cyanophenyl)sulfanylbenzoic acid
CID 91879996
3-cyano-4-(4-cyanophenyl)sulfanylbenzoic acid
CID 91878249
ethyl 2-(4-aminophenyl)sulfanyl-5-cyanobenzoate
CID 91878316
2-(4-chlorophenyl)sulfanylbenzene-1,4-dicarbonitrile
CID 10516242
5-amino-2-(3-chlorophenyl)sulfanylbenzonitrile
CID 62648115
4-amino-3-(4-fluorophenyl)sulfanylbenzonitrile
CID 104713304
4-amino(13C)benzonitrile
CID 10080388
4-[4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile
CID 171844558

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)sulfanylbenzene-1,3-dicarbonitrile?
The IUPAC name of 4-(4-aminophenyl)sulfanylbenzene-1,3-dicarbonitrile (CID 91878310) is 4-(4-aminophenyl)sulfanylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-(4-aminophenyl)sulfanylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-(4-aminophenyl)sulfanylbenzene-1,3-dicarbonitrile is N#Cc1ccc(Sc2ccc(N)cc2)c(C#N)c1.
What is the InChIKey of 4-(4-aminophenyl)sulfanylbenzene-1,3-dicarbonitrile?
The InChIKey is AGFXZYIHPFFQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3S/c15-8-10-1-6-14(11(7-10)9-16)18-13-4-2-12(17)3-5-13/h1-7H,17H2.
What are the key properties of 4-(4-aminophenyl)sulfanylbenzene-1,3-dicarbonitrile?
4-(4-aminophenyl)sulfanylbenzene-1,3-dicarbonitrile has a molecular weight of 251.31 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)sulfanylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 91878310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).