3-(2-aminobut-3-enylsulfanyl)-2-(1-hydrazinylethenyl)-N-prop-2-enylaniline

C15H22N4S — CID 166838234

IUPAC3-(2-aminobut-3-enylsulfanyl)-2-(1-hydrazinylethenyl)-N-prop-2-enylaniline
SMILESC=CCNc1cccc(SCC(N)C=C)c1C(=C)NN
InChIInChI=1S/C15H22N4S/c1-4-9-18-13-7-6-8-14(15(13)11(3)19-17)20-10-12(16)5-2/h4-8,12,18-19H,1-3,9-10,16-17H2
InChIKeyLKRGWRKPFLVXII-UHFFFAOYSA-N
MW290.44 g/mol
LogP2.32
Rot. Bonds9

About 3-(2-aminobut-3-enylsulfanyl)-2-(1-hydrazinylethenyl)-N-prop-2-enylaniline

3-(2-aminobut-3-enylsulfanyl)-2-(1-hydrazinylethenyl)-N-prop-2-enylaniline (PubChem CID 166838234) has the molecular formula C15H22N4S and a molecular weight of 290.44 g/mol. Its IUPAC name is 3-(2-aminobut-3-enylsulfanyl)-2-(1-hydrazinylethenyl)-N-prop-2-enylaniline.

Molecular Properties

Compound Name3-(2-aminobut-3-enylsulfanyl)-2-(1-hydrazinylethenyl)-N-prop-2-enylaniline
PubChem CID166838234
Molecular FormulaC15H22N4S
Molecular Weight290.44 g/mol
Exact Mass290.16
IUPAC Name3-(2-aminobut-3-enylsulfanyl)-2-(1-hydrazinylethenyl)-N-prop-2-enylaniline
SMILESC=CCNc1cccc(SCC(N)C=C)c1C(=C)NN
InChIInChI=1S/C15H22N4S/c1-4-9-18-13-7-6-8-14(15(13)11(3)19-17)20-10-12(16)5-2/h4-8,12,18-19H,1-3,9-10,16-17H2
InChIKeyLKRGWRKPFLVXII-UHFFFAOYSA-N
XLogP2.32
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminobut-3-enylsulfanyl)-2-(1-hydrazinylethenyl)-N-prop-2-enylaniline?
The IUPAC name of 3-(2-aminobut-3-enylsulfanyl)-2-(1-hydrazinylethenyl)-N-prop-2-enylaniline (CID 166838234) is 3-(2-aminobut-3-enylsulfanyl)-2-(1-hydrazinylethenyl)-N-prop-2-enylaniline.
What is the SMILES notation for 3-(2-aminobut-3-enylsulfanyl)-2-(1-hydrazinylethenyl)-N-prop-2-enylaniline?
The canonical SMILES for 3-(2-aminobut-3-enylsulfanyl)-2-(1-hydrazinylethenyl)-N-prop-2-enylaniline is C=CCNc1cccc(SCC(N)C=C)c1C(=C)NN.
What is the InChIKey of 3-(2-aminobut-3-enylsulfanyl)-2-(1-hydrazinylethenyl)-N-prop-2-enylaniline?
The InChIKey is LKRGWRKPFLVXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S/c1-4-9-18-13-7-6-8-14(15(13)11(3)19-17)20-10-12(16)5-2/h4-8,12,18-19H,1-3,9-10,16-17H2.
What are the key properties of 3-(2-aminobut-3-enylsulfanyl)-2-(1-hydrazinylethenyl)-N-prop-2-enylaniline?
3-(2-aminobut-3-enylsulfanyl)-2-(1-hydrazinylethenyl)-N-prop-2-enylaniline has a molecular weight of 290.44 g/mol, XLogP of 2.32, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminobut-3-enylsulfanyl)-2-(1-hydrazinylethenyl)-N-prop-2-enylaniline is sourced from PubChem (CID 166838234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).