5-amino-2-(4-methoxyphenyl)sulfanylbenzonitrile

C14H12N2OS — CID 2769212

IUPAC5-amino-2-(4-methoxyphenyl)sulfanylbenzonitrile
SMILESCOc1ccc(Sc2ccc(N)cc2C#N)cc1
InChIInChI=1S/C14H12N2OS/c1-17-12-3-5-13(6-4-12)18-14-7-2-11(16)8-10(14)9-15/h2-8H,16H2,1H3
InChIKeyBCDNWSWZPYKQIX-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.30
Rot. Bonds3

About 5-amino-2-(4-methoxyphenyl)sulfanylbenzonitrile

5-amino-2-(4-methoxyphenyl)sulfanylbenzonitrile (PubChem CID 2769212) has the molecular formula C14H12N2OS and a molecular weight of 256.33 g/mol. Its IUPAC name is 5-amino-2-(4-methoxyphenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name5-amino-2-(4-methoxyphenyl)sulfanylbenzonitrile
PubChem CID2769212
Molecular FormulaC14H12N2OS
Molecular Weight256.33 g/mol
Exact Mass256.07
IUPAC Name5-amino-2-(4-methoxyphenyl)sulfanylbenzonitrile
SMILESCOc1ccc(Sc2ccc(N)cc2C#N)cc1
InChIInChI=1S/C14H12N2OS/c1-17-12-3-5-13(6-4-12)18-14-7-2-11(16)8-10(14)9-15/h2-8H,16H2,1H3
InChIKeyBCDNWSWZPYKQIX-UHFFFAOYSA-N
XLogP3.30
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.30
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

5-amino-2-(3-methoxyphenyl)sulfanylbenzonitrile
CID 61297850
4-(4-methoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile
CID 91878360
2-(4-methoxyphenyl)sulfanyl-5-methylbenzonitrile
CID 114017345
5-amino-2-(4-methylphenyl)sulfanylbenzonitrile
CID 2767428
3-iodo-4-(4-methoxyphenyl)sulfanylaniline
CID 66093804
5-amino-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
CID 61295612
4-(4-amino-2-cyanophenyl)sulfanylbenzoic acid
CID 91879996
5-methoxy-2-(4-nitrophenyl)sulfanylbenzonitrile
CID 91878918
4-(4-aminophenyl)sulfanylbenzene-1,3-dicarbonitrile
CID 91878310
2-(4-methoxyphenyl)sulfanylbenzene-1,4-dicarbonitrile
CID 10778161
4-(4-methoxyphenyl)sulfanyl-3-(trifluoromethyl)aniline
CID 60926562
5-amino-2-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile
CID 61295840

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-methoxyphenyl)sulfanylbenzonitrile?
The IUPAC name of 5-amino-2-(4-methoxyphenyl)sulfanylbenzonitrile (CID 2769212) is 5-amino-2-(4-methoxyphenyl)sulfanylbenzonitrile.
What is the SMILES notation for 5-amino-2-(4-methoxyphenyl)sulfanylbenzonitrile?
The canonical SMILES for 5-amino-2-(4-methoxyphenyl)sulfanylbenzonitrile is COc1ccc(Sc2ccc(N)cc2C#N)cc1.
What is the InChIKey of 5-amino-2-(4-methoxyphenyl)sulfanylbenzonitrile?
The InChIKey is BCDNWSWZPYKQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS/c1-17-12-3-5-13(6-4-12)18-14-7-2-11(16)8-10(14)9-15/h2-8H,16H2,1H3.
What are the key properties of 5-amino-2-(4-methoxyphenyl)sulfanylbenzonitrile?
5-amino-2-(4-methoxyphenyl)sulfanylbenzonitrile has a molecular weight of 256.33 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-methoxyphenyl)sulfanylbenzonitrile is sourced from PubChem (CID 2769212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).