N-[3-(2,3-difluorophenyl)prop-1-en-2-yl]-N'-[(E)-2-[2-[(Z)-prop-1-enyl]iminopropylsulfanyl]prop-1-enyl]ethanimidamide;propane

C23H33F2N3S — CID 142070105

IUPACN-[3-(2,3-difluorophenyl)prop-1-en-2-yl]-N'-[(E)-2-[2-[(Z)-prop-1-enyl]iminopropylsulfanyl]prop-1-enyl]ethanimidamide;propane
SMILESC=C(Cc1cccc(F)c1F)N/C(C)=N/C=C(\C)SC/C(C)=N/C=C\C.CCC
InChIInChI=1S/C20H25F2N3S.C3H8/c1-6-10-23-15(3)13-26-16(4)12-24-17(5)25-14(2)11-18-8-7-9-19(21)20(18)22;1-3-2/h6-10,12H,2,11,13H2,1,3-5H3,(H,24,25);3H2,1-2H3/b10-6-,16-12+,23-15+;
InChIKeyZIIGHIYUUPCRJN-OVPFTSEBSA-N
MW421.60 g/mol
LogP7.03
Rot. Bonds8

About N-[3-(2,3-difluorophenyl)prop-1-en-2-yl]-N'-[(E)-2-[2-[(Z)-prop-1-enyl]iminopropylsulfanyl]prop-1-enyl]ethanimidamide;propane

N-[3-(2,3-difluorophenyl)prop-1-en-2-yl]-N'-[(E)-2-[2-[(Z)-prop-1-enyl]iminopropylsulfanyl]prop-1-enyl]ethanimidamide;propane (PubChem CID 142070105) has the molecular formula C23H33F2N3S and a molecular weight of 421.60 g/mol. Its IUPAC name is N-[3-(2,3-difluorophenyl)prop-1-en-2-yl]-N'-[(E)-2-[2-[(Z)-prop-1-enyl]iminopropylsulfanyl]prop-1-enyl]ethanimidamide;propane.

Molecular Properties

Compound NameN-[3-(2,3-difluorophenyl)prop-1-en-2-yl]-N'-[(E)-2-[2-[(Z)-prop-1-enyl]iminopropylsulfanyl]prop-1-enyl]ethanimidamide;propane
PubChem CID142070105
Molecular FormulaC23H33F2N3S
Molecular Weight421.60 g/mol
Exact Mass421.24
IUPAC NameN-[3-(2,3-difluorophenyl)prop-1-en-2-yl]-N'-[(E)-2-[2-[(Z)-prop-1-enyl]iminopropylsulfanyl]prop-1-enyl]ethanimidamide;propane
SMILESC=C(Cc1cccc(F)c1F)N/C(C)=N/C=C(\C)SC/C(C)=N/C=C\C.CCC
InChIInChI=1S/C20H25F2N3S.C3H8/c1-6-10-23-15(3)13-26-16(4)12-24-17(5)25-14(2)11-18-8-7-9-19(21)20(18)22;1-3-2/h6-10,12H,2,11,13H2,1,3-5H3,(H,24,25);3H2,1-2H3/b10-6-,16-12+,23-15+;
InChIKeyZIIGHIYUUPCRJN-OVPFTSEBSA-N
XLogP7.03
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.60
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-(2,3-difluorophenyl)prop-1-en-2-yl]-N'-[(E)-2-[2-[(Z)-prop-1-enyl]iminopropylsulfanyl]prop-1-enyl]ethanimidamide;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(1E)-3-(butylamino)-2-[3-[4-(1,1-difluoroethyl)phenyl]propylsulfanyl]buta-1,3-dienyl]ethanimidamide
CID 134569053
N'-[(E)-2-[(4-ethyl-3H-pyrrol-2-yl)methylsulfanyl]prop-1-enyl]-N-[3-(2-fluorophenyl)prop-1-en-2-yl]ethanimidamide
CID 142070173
N'-cyclohexyl-N-[(1Z,4Z)-5-(2-fluorophenyl)-4-[2-[2-(methylamino)ethylamino]ethylsulfanyl]-3-methylidene-5-(methylideneamino)penta-1,4-dienyl]ethanimidamide
CID 143376555
N'-[(1E)-2-[4-[2-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]prop-2-enyl]phenyl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3-dien-3-yl]ethanimidamide
CID 166877063
2-[(2,4-difluorophenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481660
N-[3-(2,3-difluorophenyl)prop-1-en-2-yl]-N'-[(E)-2-[2-[(Z)-prop-1-enyl]iminopropylsulfanyl]prop-1-enyl]ethanimidamide
CID 142070106
3-[3-[(1E,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]imino-5-[(4-phosphanylphenyl)methyl]-1,4-thiazin-4-yl]-N-methylpropan-1-amine
CID 142106091
N-[(1E,4Z)-1-(4-fluorophenyl)-2-methyl-3-methylidene-5-(propan-2-ylideneamino)penta-1,4-dienyl]-N'-(8-methylnon-8-en-4-yl)ethanimidamide
CID 143376630

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-difluorophenyl)prop-1-en-2-yl]-N'-[(E)-2-[2-[(Z)-prop-1-enyl]iminopropylsulfanyl]prop-1-enyl]ethanimidamide;propane?
The IUPAC name of N-[3-(2,3-difluorophenyl)prop-1-en-2-yl]-N'-[(E)-2-[2-[(Z)-prop-1-enyl]iminopropylsulfanyl]prop-1-enyl]ethanimidamide;propane (CID 142070105) is N-[3-(2,3-difluorophenyl)prop-1-en-2-yl]-N'-[(E)-2-[2-[(Z)-prop-1-enyl]iminopropylsulfanyl]prop-1-enyl]ethanimidamide;propane.
What is the SMILES notation for N-[3-(2,3-difluorophenyl)prop-1-en-2-yl]-N'-[(E)-2-[2-[(Z)-prop-1-enyl]iminopropylsulfanyl]prop-1-enyl]ethanimidamide;propane?
The canonical SMILES for N-[3-(2,3-difluorophenyl)prop-1-en-2-yl]-N'-[(E)-2-[2-[(Z)-prop-1-enyl]iminopropylsulfanyl]prop-1-enyl]ethanimidamide;propane is C=C(Cc1cccc(F)c1F)N/C(C)=N/C=C(\C)SC/C(C)=N/C=C\C.CCC.
What is the InChIKey of N-[3-(2,3-difluorophenyl)prop-1-en-2-yl]-N'-[(E)-2-[2-[(Z)-prop-1-enyl]iminopropylsulfanyl]prop-1-enyl]ethanimidamide;propane?
The InChIKey is ZIIGHIYUUPCRJN-OVPFTSEBSA-N. The full InChI is InChI=1S/C20H25F2N3S.C3H8/c1-6-10-23-15(3)13-26-16(4)12-24-17(5)25-14(2)11-18-8-7-9-19(21)20(18)22;1-3-2/h6-10,12H,2,11,13H2,1,3-5H3,(H,24,25);3H2,1-2H3/b10-6-,16-12+,23-15+;.
What are the key properties of N-[3-(2,3-difluorophenyl)prop-1-en-2-yl]-N'-[(E)-2-[2-[(Z)-prop-1-enyl]iminopropylsulfanyl]prop-1-enyl]ethanimidamide;propane?
N-[3-(2,3-difluorophenyl)prop-1-en-2-yl]-N'-[(E)-2-[2-[(Z)-prop-1-enyl]iminopropylsulfanyl]prop-1-enyl]ethanimidamide;propane has a molecular weight of 421.60 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3-difluorophenyl)prop-1-en-2-yl]-N'-[(E)-2-[2-[(Z)-prop-1-enyl]iminopropylsulfanyl]prop-1-enyl]ethanimidamide;propane is sourced from PubChem (CID 142070105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).