N-ethyl-2-[(E)-prop-1-enyl]sulfanylbenzenecarboximidoyl chloride;N-(pyridin-3-ylmethyl)but-3-enamide

C22H26ClN3OS — CID 143446580

IUPACN-ethyl-2-[(E)-prop-1-enyl]sulfanylbenzenecarboximidoyl chloride;N-(pyridin-3-ylmethyl)but-3-enamide
SMILESC/C=C/Sc1ccccc1/C(Cl)=N/CC.C=CCC(=O)NCc1cccnc1
InChIInChI=1S/C12H14ClNS.C10H12N2O/c1-3-9-15-11-8-6-5-7-10(11)12(13)14-4-2;1-2-4-10(13)12-8-9-5-3-6-11-7-9/h3,5-9H,4H2,1-2H3;2-3,5-7H,1,4,8H2,(H,12,13)/b9-3+,14-12-;
InChIKeyGSTAQKCOTMGXMP-DWIGKVFJSA-N
MW415.99 g/mol
LogP5.59
Rot. Bonds8

About N-ethyl-2-[(E)-prop-1-enyl]sulfanylbenzenecarboximidoyl chloride;N-(pyridin-3-ylmethyl)but-3-enamide

N-ethyl-2-[(E)-prop-1-enyl]sulfanylbenzenecarboximidoyl chloride;N-(pyridin-3-ylmethyl)but-3-enamide (PubChem CID 143446580) has the molecular formula C22H26ClN3OS and a molecular weight of 415.99 g/mol. Its IUPAC name is N-ethyl-2-[(E)-prop-1-enyl]sulfanylbenzenecarboximidoyl chloride;N-(pyridin-3-ylmethyl)but-3-enamide.

Molecular Properties

Compound NameN-ethyl-2-[(E)-prop-1-enyl]sulfanylbenzenecarboximidoyl chloride;N-(pyridin-3-ylmethyl)but-3-enamide
PubChem CID143446580
Molecular FormulaC22H26ClN3OS
Molecular Weight415.99 g/mol
Exact Mass415.15
IUPAC NameN-ethyl-2-[(E)-prop-1-enyl]sulfanylbenzenecarboximidoyl chloride;N-(pyridin-3-ylmethyl)but-3-enamide
SMILESC/C=C/Sc1ccccc1/C(Cl)=N/CC.C=CCC(=O)NCc1cccnc1
InChIInChI=1S/C12H14ClNS.C10H12N2O/c1-3-9-15-11-8-6-5-7-10(11)12(13)14-4-2;1-2-4-10(13)12-8-9-5-3-6-11-7-9/h3,5-9H,4H2,1-2H3;2-3,5-7H,1,4,8H2,(H,12,13)/b9-3+,14-12-;
InChIKeyGSTAQKCOTMGXMP-DWIGKVFJSA-N
XLogP5.59
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.99
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide
CID 821626
2-chloro-N-(pyridin-3-ylmethyl)benzamide
CID 669068
N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]naphthalene-1-carboxamide
CID 1159798
acetylene;(2Z)-2,3-dimethyl-4H-1,5-benzothiazocine;N-(pyridin-3-ylmethyl)but-3-enamide;toluene
CID 143446817
2-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 741479
2-(4-phenylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 801778
2-amino-N-(pyridin-3-ylmethyl)butanamide
CID 43649510
3,3-diphenyl-N-(pyridin-3-ylmethyl)propanamide
CID 690534
N-(pyridin-3-ylmethyl)-2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
CID 1279662
3-(4-chlorophenyl)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 45142910
2,3-dihydroxy-N-[3-[(Z)-prop-1-enyl]sulfanylpropyl]-N'-(pyridin-3-ylmethyl)butanediamide;ethane
CID 143154070
N-(pyridin-3-ylmethyl)hexa-2,4-dienamide
CID 71321108

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(E)-prop-1-enyl]sulfanylbenzenecarboximidoyl chloride;N-(pyridin-3-ylmethyl)but-3-enamide?
The IUPAC name of N-ethyl-2-[(E)-prop-1-enyl]sulfanylbenzenecarboximidoyl chloride;N-(pyridin-3-ylmethyl)but-3-enamide (CID 143446580) is N-ethyl-2-[(E)-prop-1-enyl]sulfanylbenzenecarboximidoyl chloride;N-(pyridin-3-ylmethyl)but-3-enamide.
What is the SMILES notation for N-ethyl-2-[(E)-prop-1-enyl]sulfanylbenzenecarboximidoyl chloride;N-(pyridin-3-ylmethyl)but-3-enamide?
The canonical SMILES for N-ethyl-2-[(E)-prop-1-enyl]sulfanylbenzenecarboximidoyl chloride;N-(pyridin-3-ylmethyl)but-3-enamide is C/C=C/Sc1ccccc1/C(Cl)=N/CC.C=CCC(=O)NCc1cccnc1.
What is the InChIKey of N-ethyl-2-[(E)-prop-1-enyl]sulfanylbenzenecarboximidoyl chloride;N-(pyridin-3-ylmethyl)but-3-enamide?
The InChIKey is GSTAQKCOTMGXMP-DWIGKVFJSA-N. The full InChI is InChI=1S/C12H14ClNS.C10H12N2O/c1-3-9-15-11-8-6-5-7-10(11)12(13)14-4-2;1-2-4-10(13)12-8-9-5-3-6-11-7-9/h3,5-9H,4H2,1-2H3;2-3,5-7H,1,4,8H2,(H,12,13)/b9-3+,14-12-;.
What are the key properties of N-ethyl-2-[(E)-prop-1-enyl]sulfanylbenzenecarboximidoyl chloride;N-(pyridin-3-ylmethyl)but-3-enamide?
N-ethyl-2-[(E)-prop-1-enyl]sulfanylbenzenecarboximidoyl chloride;N-(pyridin-3-ylmethyl)but-3-enamide has a molecular weight of 415.99 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(E)-prop-1-enyl]sulfanylbenzenecarboximidoyl chloride;N-(pyridin-3-ylmethyl)but-3-enamide is sourced from PubChem (CID 143446580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).