N'-[(E)-2-[(4-ethyl-3H-pyrrol-2-yl)methylsulfanyl]prop-1-enyl]-N-[3-(2-fluorophenyl)prop-1-en-2-yl]ethanimidamide

C21H26FN3S — CID 142070173

IUPACN'-[(E)-2-[(4-ethyl-3H-pyrrol-2-yl)methylsulfanyl]prop-1-enyl]-N-[3-(2-fluorophenyl)prop-1-en-2-yl]ethanimidamide
SMILESC=C(Cc1ccccc1F)N/C(C)=N/C=C(\C)SCC1=NC=C(CC)C1
InChIInChI=1S/C21H26FN3S/c1-5-18-11-20(24-13-18)14-26-16(3)12-23-17(4)25-15(2)10-19-8-6-7-9-21(19)22/h6-9,12-13H,2,5,10-11,14H2,1,3-4H3,(H,23,25)/b16-12+
InChIKeyZTFKHJRXCAYTBU-FOWTUZBSSA-N
MW371.53 g/mol
LogP5.62
Rot. Bonds8

About N'-[(E)-2-[(4-ethyl-3H-pyrrol-2-yl)methylsulfanyl]prop-1-enyl]-N-[3-(2-fluorophenyl)prop-1-en-2-yl]ethanimidamide

N'-[(E)-2-[(4-ethyl-3H-pyrrol-2-yl)methylsulfanyl]prop-1-enyl]-N-[3-(2-fluorophenyl)prop-1-en-2-yl]ethanimidamide (PubChem CID 142070173) has the molecular formula C21H26FN3S and a molecular weight of 371.53 g/mol. Its IUPAC name is N'-[(E)-2-[(4-ethyl-3H-pyrrol-2-yl)methylsulfanyl]prop-1-enyl]-N-[3-(2-fluorophenyl)prop-1-en-2-yl]ethanimidamide.

Molecular Properties

Compound NameN'-[(E)-2-[(4-ethyl-3H-pyrrol-2-yl)methylsulfanyl]prop-1-enyl]-N-[3-(2-fluorophenyl)prop-1-en-2-yl]ethanimidamide
PubChem CID142070173
Molecular FormulaC21H26FN3S
Molecular Weight371.53 g/mol
Exact Mass371.18
IUPAC NameN'-[(E)-2-[(4-ethyl-3H-pyrrol-2-yl)methylsulfanyl]prop-1-enyl]-N-[3-(2-fluorophenyl)prop-1-en-2-yl]ethanimidamide
SMILESC=C(Cc1ccccc1F)N/C(C)=N/C=C(\C)SCC1=NC=C(CC)C1
InChIInChI=1S/C21H26FN3S/c1-5-18-11-20(24-13-18)14-26-16(3)12-23-17(4)25-15(2)10-19-8-6-7-9-21(19)22/h6-9,12-13H,2,5,10-11,14H2,1,3-4H3,(H,23,25)/b16-12+
InChIKeyZTFKHJRXCAYTBU-FOWTUZBSSA-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 ≤ 500371.53
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'}

Analyze N'-[(E)-2-[(4-ethyl-3H-pyrrol-2-yl)methylsulfanyl]prop-1-enyl]-N-[3-(2-fluorophenyl)prop-1-en-2-yl]ethanimidamide 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
4-fluoro-2-(2-fluorophenyl)-N-(3-methylidenehex-1-en-2-yl)-3,4-dihydro-2H-pyrrol-5-amine
CID 175613338
2-[(4-fluorophenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481530
2-[(2,4-difluorophenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481660
2-[(3,5-difluorophenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481687
2-[(2-fluorophenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481722
6-cyclopentyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106481794
6-cyclopentyl-2-[(2-fluorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106481975
6-cyclopentyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106482009
2-[(3-fluorophenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 113839848
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

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-2-[(4-ethyl-3H-pyrrol-2-yl)methylsulfanyl]prop-1-enyl]-N-[3-(2-fluorophenyl)prop-1-en-2-yl]ethanimidamide?
The IUPAC name of 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) is N'-[(E)-2-[(4-ethyl-3H-pyrrol-2-yl)methylsulfanyl]prop-1-enyl]-N-[3-(2-fluorophenyl)prop-1-en-2-yl]ethanimidamide.
What is the SMILES notation for N'-[(E)-2-[(4-ethyl-3H-pyrrol-2-yl)methylsulfanyl]prop-1-enyl]-N-[3-(2-fluorophenyl)prop-1-en-2-yl]ethanimidamide?
The canonical SMILES for N'-[(E)-2-[(4-ethyl-3H-pyrrol-2-yl)methylsulfanyl]prop-1-enyl]-N-[3-(2-fluorophenyl)prop-1-en-2-yl]ethanimidamide is C=C(Cc1ccccc1F)N/C(C)=N/C=C(\C)SCC1=NC=C(CC)C1.
What is the InChIKey of N'-[(E)-2-[(4-ethyl-3H-pyrrol-2-yl)methylsulfanyl]prop-1-enyl]-N-[3-(2-fluorophenyl)prop-1-en-2-yl]ethanimidamide?
The InChIKey is ZTFKHJRXCAYTBU-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H26FN3S/c1-5-18-11-20(24-13-18)14-26-16(3)12-23-17(4)25-15(2)10-19-8-6-7-9-21(19)22/h6-9,12-13H,2,5,10-11,14H2,1,3-4H3,(H,23,25)/b16-12+.
What are the key properties of N'-[(E)-2-[(4-ethyl-3H-pyrrol-2-yl)methylsulfanyl]prop-1-enyl]-N-[3-(2-fluorophenyl)prop-1-en-2-yl]ethanimidamide?
N'-[(E)-2-[(4-ethyl-3H-pyrrol-2-yl)methylsulfanyl]prop-1-enyl]-N-[3-(2-fluorophenyl)prop-1-en-2-yl]ethanimidamide has a molecular weight of 371.53 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'-[(E)-2-[(4-ethyl-3H-pyrrol-2-yl)methylsulfanyl]prop-1-enyl]-N-[3-(2-fluorophenyl)prop-1-en-2-yl]ethanimidamide is sourced from PubChem (CID 142070173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).