2-propan-2-yl-3-[(E)-2-pyridin-2-ylprop-1-enyl]-N-thiophen-2-ylsulfanylaniline

C21H22N2S2 — CID 143310606

IUPAC2-propan-2-yl-3-[(E)-2-pyridin-2-ylprop-1-enyl]-N-thiophen-2-ylsulfanylaniline
SMILESC/C(=C\c1cccc(NSc2cccs2)c1C(C)C)c1ccccn1
InChIInChI=1S/C21H22N2S2/c1-15(2)21-17(14-16(3)18-9-4-5-12-22-18)8-6-10-19(21)23-25-20-11-7-13-24-20/h4-15,23H,1-3H3/b16-14+
InChIKeyXMDFRXFHGPOHEY-JQIJEIRASA-N
MW366.56 g/mol
LogP6.95
Rot. Bonds6

About 2-propan-2-yl-3-[(E)-2-pyridin-2-ylprop-1-enyl]-N-thiophen-2-ylsulfanylaniline

2-propan-2-yl-3-[(E)-2-pyridin-2-ylprop-1-enyl]-N-thiophen-2-ylsulfanylaniline (PubChem CID 143310606) has the molecular formula C21H22N2S2 and a molecular weight of 366.56 g/mol. Its IUPAC name is 2-propan-2-yl-3-[(E)-2-pyridin-2-ylprop-1-enyl]-N-thiophen-2-ylsulfanylaniline.

Molecular Properties

Compound Name2-propan-2-yl-3-[(E)-2-pyridin-2-ylprop-1-enyl]-N-thiophen-2-ylsulfanylaniline
PubChem CID143310606
Molecular FormulaC21H22N2S2
Molecular Weight366.56 g/mol
Exact Mass366.12
IUPAC Name2-propan-2-yl-3-[(E)-2-pyridin-2-ylprop-1-enyl]-N-thiophen-2-ylsulfanylaniline
SMILESC/C(=C\c1cccc(NSc2cccs2)c1C(C)C)c1ccccn1
InChIInChI=1S/C21H22N2S2/c1-15(2)21-17(14-16(3)18-9-4-5-12-22-18)8-6-10-19(21)23-25-20-11-7-13-24-20/h4-15,23H,1-3H3/b16-14+
InChIKeyXMDFRXFHGPOHEY-JQIJEIRASA-N
XLogP6.95
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.56
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-3-[(E)-2-pyridin-2-ylprop-1-enyl]-N-thiophen-2-ylsulfanylaniline?
The IUPAC name of 2-propan-2-yl-3-[(E)-2-pyridin-2-ylprop-1-enyl]-N-thiophen-2-ylsulfanylaniline (CID 143310606) is 2-propan-2-yl-3-[(E)-2-pyridin-2-ylprop-1-enyl]-N-thiophen-2-ylsulfanylaniline.
What is the SMILES notation for 2-propan-2-yl-3-[(E)-2-pyridin-2-ylprop-1-enyl]-N-thiophen-2-ylsulfanylaniline?
The canonical SMILES for 2-propan-2-yl-3-[(E)-2-pyridin-2-ylprop-1-enyl]-N-thiophen-2-ylsulfanylaniline is C/C(=C\c1cccc(NSc2cccs2)c1C(C)C)c1ccccn1.
What is the InChIKey of 2-propan-2-yl-3-[(E)-2-pyridin-2-ylprop-1-enyl]-N-thiophen-2-ylsulfanylaniline?
The InChIKey is XMDFRXFHGPOHEY-JQIJEIRASA-N. The full InChI is InChI=1S/C21H22N2S2/c1-15(2)21-17(14-16(3)18-9-4-5-12-22-18)8-6-10-19(21)23-25-20-11-7-13-24-20/h4-15,23H,1-3H3/b16-14+.
What are the key properties of 2-propan-2-yl-3-[(E)-2-pyridin-2-ylprop-1-enyl]-N-thiophen-2-ylsulfanylaniline?
2-propan-2-yl-3-[(E)-2-pyridin-2-ylprop-1-enyl]-N-thiophen-2-ylsulfanylaniline has a molecular weight of 366.56 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-3-[(E)-2-pyridin-2-ylprop-1-enyl]-N-thiophen-2-ylsulfanylaniline is sourced from PubChem (CID 143310606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).