3-amino-3-[4-(ethylsulfanylamino)phenyl]-2-formyl-N'-pyridin-2-ylprop-2-enimidamide

C17H19N5OS — CID 174091542

IUPAC3-amino-3-[4-(ethylsulfanylamino)phenyl]-2-formyl-N'-pyridin-2-ylprop-2-enimidamide
SMILESCCSNc1ccc(C(N)=C(C=O)C(N)=Nc2ccccn2)cc1
InChIInChI=1S/C17H19N5OS/c1-2-24-22-13-8-6-12(7-9-13)16(18)14(11-23)17(19)21-15-5-3-4-10-20-15/h3-11,22H,2,18H2,1H3,(H2,19,20,21)
InChIKeyCGHMLGJRZNPKPJ-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.72
Rot. Bonds7

About 3-amino-3-[4-(ethylsulfanylamino)phenyl]-2-formyl-N'-pyridin-2-ylprop-2-enimidamide

3-amino-3-[4-(ethylsulfanylamino)phenyl]-2-formyl-N'-pyridin-2-ylprop-2-enimidamide (PubChem CID 174091542) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is 3-amino-3-[4-(ethylsulfanylamino)phenyl]-2-formyl-N'-pyridin-2-ylprop-2-enimidamide.

Molecular Properties

Compound Name3-amino-3-[4-(ethylsulfanylamino)phenyl]-2-formyl-N'-pyridin-2-ylprop-2-enimidamide
PubChem CID174091542
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name3-amino-3-[4-(ethylsulfanylamino)phenyl]-2-formyl-N'-pyridin-2-ylprop-2-enimidamide
SMILESCCSNc1ccc(C(N)=C(C=O)C(N)=Nc2ccccn2)cc1
InChIInChI=1S/C17H19N5OS/c1-2-24-22-13-8-6-12(7-9-13)16(18)14(11-23)17(19)21-15-5-3-4-10-20-15/h3-11,22H,2,18H2,1H3,(H2,19,20,21)
InChIKeyCGHMLGJRZNPKPJ-UHFFFAOYSA-N
XLogP2.72
TPSA106.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-3-(4-aminophenyl)-2-(N'-pyridin-2-ylcarbamimidoyl)prop-2-enamide
CID 174091449
CID 173409418
CID 173409418
methyl (1E)-N-pyridin-2-ylethanimidate
CID 14952135
N'-pyridin-2-yl-4-(trifluoromethyl)benzenecarboximidamide
CID 175066088
1-[2-amino-4-[(Z)-C-(bromomethyl)-N-pyridin-2-ylcarbonimidoyl]-6-methylphenyl]-3-propylurea
CID 11741937
1,2-diphenyl-N,N'-dipyridin-2-ylethane-1,2-diimine
CID 133053647
(3E)-1-(4-methylphenyl)-3-pyridin-2-yliminopropan-1-one
CID 91896388
1-(4-methylphenyl)-2,3-dipyridin-2-ylguanidine
CID 24939669
2,2,4,4-tetramethyl-N-pyridin-2-ylpentan-3-imine
CID 160972528
methyl 4-[(Z)-[(C,N-dipyridin-2-ylcarbonimidoyl)hydrazinylidene]methyl]benzoate
CID 26366500
ethyl (NZ)-N-pyridin-2-yliminocarbamate
CID 10773684
N-(1H-indazol-6-yl)-4-[[(Z)-N'-pyridin-2-ylcarbamimidoyl]amino]benzamide
CID 143527212

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[4-(ethylsulfanylamino)phenyl]-2-formyl-N'-pyridin-2-ylprop-2-enimidamide?
The IUPAC name of 3-amino-3-[4-(ethylsulfanylamino)phenyl]-2-formyl-N'-pyridin-2-ylprop-2-enimidamide (CID 174091542) is 3-amino-3-[4-(ethylsulfanylamino)phenyl]-2-formyl-N'-pyridin-2-ylprop-2-enimidamide.
What is the SMILES notation for 3-amino-3-[4-(ethylsulfanylamino)phenyl]-2-formyl-N'-pyridin-2-ylprop-2-enimidamide?
The canonical SMILES for 3-amino-3-[4-(ethylsulfanylamino)phenyl]-2-formyl-N'-pyridin-2-ylprop-2-enimidamide is CCSNc1ccc(C(N)=C(C=O)C(N)=Nc2ccccn2)cc1.
What is the InChIKey of 3-amino-3-[4-(ethylsulfanylamino)phenyl]-2-formyl-N'-pyridin-2-ylprop-2-enimidamide?
The InChIKey is CGHMLGJRZNPKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-2-24-22-13-8-6-12(7-9-13)16(18)14(11-23)17(19)21-15-5-3-4-10-20-15/h3-11,22H,2,18H2,1H3,(H2,19,20,21).
What are the key properties of 3-amino-3-[4-(ethylsulfanylamino)phenyl]-2-formyl-N'-pyridin-2-ylprop-2-enimidamide?
3-amino-3-[4-(ethylsulfanylamino)phenyl]-2-formyl-N'-pyridin-2-ylprop-2-enimidamide has a molecular weight of 341.44 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[4-(ethylsulfanylamino)phenyl]-2-formyl-N'-pyridin-2-ylprop-2-enimidamide is sourced from PubChem (CID 174091542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).