2-[3-[4-[3-(2-aminophenyl)sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]aniline

C24H20N2S2 — CID 11732129

IUPAC2-[3-[4-[3-(2-aminophenyl)sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]aniline
SMILESNc1ccccc1SCC#Cc1ccc(C#CCSc2ccccc2N)cc1
InChIInChI=1S/C24H20N2S2/c25-21-9-1-3-11-23(21)27-17-5-7-19-13-15-20(16-14-19)8-6-18-28-24-12-4-2-10-22(24)26/h1-4,9-16H,17-18,25-26H2
InChIKeyCGPOQQZFWZIRHA-UHFFFAOYSA-N
MW400.57 g/mol
LogP5.14
Rot. Bonds4

About 2-[3-[4-[3-(2-aminophenyl)sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]aniline

2-[3-[4-[3-(2-aminophenyl)sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]aniline (PubChem CID 11732129) has the molecular formula C24H20N2S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 2-[3-[4-[3-(2-aminophenyl)sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]aniline.

Molecular Properties

Compound Name2-[3-[4-[3-(2-aminophenyl)sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]aniline
PubChem CID11732129
Molecular FormulaC24H20N2S2
Molecular Weight400.57 g/mol
Exact Mass400.11
IUPAC Name2-[3-[4-[3-(2-aminophenyl)sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]aniline
SMILESNc1ccccc1SCC#Cc1ccc(C#CCSc2ccccc2N)cc1
InChIInChI=1S/C24H20N2S2/c25-21-9-1-3-11-23(21)27-17-5-7-19-13-15-20(16-14-19)8-6-18-28-24-12-4-2-10-22(24)26/h1-4,9-16H,17-18,25-26H2
InChIKeyCGPOQQZFWZIRHA-UHFFFAOYSA-N
XLogP5.14
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-(2-aminophenyl)sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]aniline?
The IUPAC name of 2-[3-[4-[3-(2-aminophenyl)sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]aniline (CID 11732129) is 2-[3-[4-[3-(2-aminophenyl)sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]aniline.
What is the SMILES notation for 2-[3-[4-[3-(2-aminophenyl)sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]aniline?
The canonical SMILES for 2-[3-[4-[3-(2-aminophenyl)sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]aniline is Nc1ccccc1SCC#Cc1ccc(C#CCSc2ccccc2N)cc1.
What is the InChIKey of 2-[3-[4-[3-(2-aminophenyl)sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]aniline?
The InChIKey is CGPOQQZFWZIRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2S2/c25-21-9-1-3-11-23(21)27-17-5-7-19-13-15-20(16-14-19)8-6-18-28-24-12-4-2-10-22(24)26/h1-4,9-16H,17-18,25-26H2.
What are the key properties of 2-[3-[4-[3-(2-aminophenyl)sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]aniline?
2-[3-[4-[3-(2-aminophenyl)sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]aniline has a molecular weight of 400.57 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3-(2-aminophenyl)sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]aniline is sourced from PubChem (CID 11732129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).