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

C20H25F2N3S — CID 142070106

IUPACN-[3-(2,3-difluorophenyl)prop-1-en-2-yl]-N'-[(E)-2-[2-[(Z)-prop-1-enyl]iminopropylsulfanyl]prop-1-enyl]ethanimidamide
SMILESC=C(Cc1cccc(F)c1F)N/C(C)=N/C=C(\C)SC/C(C)=N/C=C\C
InChIInChI=1S/C20H25F2N3S/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/h6-10,12H,2,11,13H2,1,3-5H3,(H,24,25)/b10-6-,16-12+,23-15+
InChIKeyHVYNZNWRJJCUTN-PMFSTQPYSA-N
MW377.50 g/mol
LogP5.62
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

N-[3-(2,3-difluorophenyl)prop-1-en-2-yl]-N'-[(E)-2-[2-[(Z)-prop-1-enyl]iminopropylsulfanyl]prop-1-enyl]ethanimidamide (PubChem CID 142070106) has the molecular formula C20H25F2N3S and a molecular weight of 377.50 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.

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
PubChem CID142070106
Molecular FormulaC20H25F2N3S
Molecular Weight377.50 g/mol
Exact Mass377.17
IUPAC NameN-[3-(2,3-difluorophenyl)prop-1-en-2-yl]-N'-[(E)-2-[2-[(Z)-prop-1-enyl]iminopropylsulfanyl]prop-1-enyl]ethanimidamide
SMILESC=C(Cc1cccc(F)c1F)N/C(C)=N/C=C(\C)SC/C(C)=N/C=C\C
InChIInChI=1S/C20H25F2N3S/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/h6-10,12H,2,11,13H2,1,3-5H3,(H,24,25)/b10-6-,16-12+,23-15+
InChIKeyHVYNZNWRJJCUTN-PMFSTQPYSA-N
XLogP5.62
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.50
LogP ≤ 55.62
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'}

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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?
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 (CID 142070106) is N-[3-(2,3-difluorophenyl)prop-1-en-2-yl]-N'-[(E)-2-[2-[(Z)-prop-1-enyl]iminopropylsulfanyl]prop-1-enyl]ethanimidamide.
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?
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 is C=C(Cc1cccc(F)c1F)N/C(C)=N/C=C(\C)SC/C(C)=N/C=C\C.
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?
The InChIKey is HVYNZNWRJJCUTN-PMFSTQPYSA-N. The full InChI is InChI=1S/C20H25F2N3S/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/h6-10,12H,2,11,13H2,1,3-5H3,(H,24,25)/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?
N-[3-(2,3-difluorophenyl)prop-1-en-2-yl]-N'-[(E)-2-[2-[(Z)-prop-1-enyl]iminopropylsulfanyl]prop-1-enyl]ethanimidamide has a molecular weight of 377.50 g/mol, XLogP of 5.62, 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 is sourced from PubChem (CID 142070106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).