4-(2-iminoethyl)-N-(3-pyrrolidin-1-ylpropylsulfanyl)aniline

C15H23N3S — CID 90978224

IUPAC4-(2-iminoethyl)-N-(3-pyrrolidin-1-ylpropylsulfanyl)aniline
SMILES[H]/N=C/Cc1ccc(NSCCCN2CCCC2)cc1
InChIInChI=1S/C15H23N3S/c16-9-8-14-4-6-15(7-5-14)17-19-13-3-12-18-10-1-2-11-18/h4-7,9,16-17H,1-3,8,10-13H2/b16-9+
InChIKeyKFLFXAMSDQYJMS-CXUHLZMHSA-N
MW277.44 g/mol
LogP3.42
Rot. Bonds8

About 4-(2-iminoethyl)-N-(3-pyrrolidin-1-ylpropylsulfanyl)aniline

4-(2-iminoethyl)-N-(3-pyrrolidin-1-ylpropylsulfanyl)aniline (PubChem CID 90978224) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 4-(2-iminoethyl)-N-(3-pyrrolidin-1-ylpropylsulfanyl)aniline.

Molecular Properties

Compound Name4-(2-iminoethyl)-N-(3-pyrrolidin-1-ylpropylsulfanyl)aniline
PubChem CID90978224
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name4-(2-iminoethyl)-N-(3-pyrrolidin-1-ylpropylsulfanyl)aniline
SMILES[H]/N=C/Cc1ccc(NSCCCN2CCCC2)cc1
InChIInChI=1S/C15H23N3S/c16-9-8-14-4-6-15(7-5-14)17-19-13-3-12-18-10-1-2-11-18/h4-7,9,16-17H,1-3,8,10-13H2/b16-9+
InChIKeyKFLFXAMSDQYJMS-CXUHLZMHSA-N
XLogP3.42
TPSA39.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-iminoethyl)-N-(3-pyrrolidin-1-ylpropylsulfanyl)aniline?
The IUPAC name of 4-(2-iminoethyl)-N-(3-pyrrolidin-1-ylpropylsulfanyl)aniline (CID 90978224) is 4-(2-iminoethyl)-N-(3-pyrrolidin-1-ylpropylsulfanyl)aniline.
What is the SMILES notation for 4-(2-iminoethyl)-N-(3-pyrrolidin-1-ylpropylsulfanyl)aniline?
The canonical SMILES for 4-(2-iminoethyl)-N-(3-pyrrolidin-1-ylpropylsulfanyl)aniline is [H]/N=C/Cc1ccc(NSCCCN2CCCC2)cc1.
What is the InChIKey of 4-(2-iminoethyl)-N-(3-pyrrolidin-1-ylpropylsulfanyl)aniline?
The InChIKey is KFLFXAMSDQYJMS-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H23N3S/c16-9-8-14-4-6-15(7-5-14)17-19-13-3-12-18-10-1-2-11-18/h4-7,9,16-17H,1-3,8,10-13H2/b16-9+.
What are the key properties of 4-(2-iminoethyl)-N-(3-pyrrolidin-1-ylpropylsulfanyl)aniline?
4-(2-iminoethyl)-N-(3-pyrrolidin-1-ylpropylsulfanyl)aniline has a molecular weight of 277.44 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-iminoethyl)-N-(3-pyrrolidin-1-ylpropylsulfanyl)aniline is sourced from PubChem (CID 90978224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).