ethane;O-methyl N-[(Z)-3-[4-(4-acetylimidazol-1-yl)-3-fluoroanilino]-2-aminoprop-2-enyl]carbamothioate

C18H24FN5O2S — CID 142967086

IUPACethane;O-methyl N-[(Z)-3-[4-(4-acetylimidazol-1-yl)-3-fluoroanilino]-2-aminoprop-2-enyl]carbamothioate
SMILESCC.COC(=S)NC/C(N)=C/Nc1ccc(-n2cnc(C(C)=O)c2)c(F)c1
InChIInChI=1S/C16H18FN5O2S.C2H6/c1-10(23)14-8-22(9-21-14)15-4-3-12(5-13(15)17)19-6-11(18)7-20-16(25)24-2;1-2/h3-6,8-9,19H,7,18H2,1-2H3,(H,20,25);1-2H3/b11-6-;
InChIKeyGAYICYVPSYLYCY-AVHZNCSWSA-N
MW393.49 g/mol
LogP2.97
Rot. Bonds6

About ethane;O-methyl N-[(Z)-3-[4-(4-acetylimidazol-1-yl)-3-fluoroanilino]-2-aminoprop-2-enyl]carbamothioate

ethane;O-methyl N-[(Z)-3-[4-(4-acetylimidazol-1-yl)-3-fluoroanilino]-2-aminoprop-2-enyl]carbamothioate (PubChem CID 142967086) has the molecular formula C18H24FN5O2S and a molecular weight of 393.49 g/mol. Its IUPAC name is ethane;O-methyl N-[(Z)-3-[4-(4-acetylimidazol-1-yl)-3-fluoroanilino]-2-aminoprop-2-enyl]carbamothioate.

Molecular Properties

Compound Nameethane;O-methyl N-[(Z)-3-[4-(4-acetylimidazol-1-yl)-3-fluoroanilino]-2-aminoprop-2-enyl]carbamothioate
PubChem CID142967086
Molecular FormulaC18H24FN5O2S
Molecular Weight393.49 g/mol
Exact Mass393.16
IUPAC Nameethane;O-methyl N-[(Z)-3-[4-(4-acetylimidazol-1-yl)-3-fluoroanilino]-2-aminoprop-2-enyl]carbamothioate
SMILESCC.COC(=S)NC/C(N)=C/Nc1ccc(-n2cnc(C(C)=O)c2)c(F)c1
InChIInChI=1S/C16H18FN5O2S.C2H6/c1-10(23)14-8-22(9-21-14)15-4-3-12(5-13(15)17)19-6-11(18)7-20-16(25)24-2;1-2/h3-6,8-9,19H,7,18H2,1-2H3,(H,20,25);1-2H3/b11-6-;
InChIKeyGAYICYVPSYLYCY-AVHZNCSWSA-N
XLogP2.97
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethane;O-methyl N-[(Z)-3-[4-(4-acetylimidazol-1-yl)-3-fluoroanilino]-2-aminoprop-2-enyl]carbamothioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;O-methyl N-[(Z)-3-[4-(4-acetylimidazol-1-yl)-3-fluoroanilino]-2-aminoprop-2-enyl]carbamothioate?
The IUPAC name of ethane;O-methyl N-[(Z)-3-[4-(4-acetylimidazol-1-yl)-3-fluoroanilino]-2-aminoprop-2-enyl]carbamothioate (CID 142967086) is ethane;O-methyl N-[(Z)-3-[4-(4-acetylimidazol-1-yl)-3-fluoroanilino]-2-aminoprop-2-enyl]carbamothioate.
What is the SMILES notation for ethane;O-methyl N-[(Z)-3-[4-(4-acetylimidazol-1-yl)-3-fluoroanilino]-2-aminoprop-2-enyl]carbamothioate?
The canonical SMILES for ethane;O-methyl N-[(Z)-3-[4-(4-acetylimidazol-1-yl)-3-fluoroanilino]-2-aminoprop-2-enyl]carbamothioate is CC.COC(=S)NC/C(N)=C/Nc1ccc(-n2cnc(C(C)=O)c2)c(F)c1.
What is the InChIKey of ethane;O-methyl N-[(Z)-3-[4-(4-acetylimidazol-1-yl)-3-fluoroanilino]-2-aminoprop-2-enyl]carbamothioate?
The InChIKey is GAYICYVPSYLYCY-AVHZNCSWSA-N. The full InChI is InChI=1S/C16H18FN5O2S.C2H6/c1-10(23)14-8-22(9-21-14)15-4-3-12(5-13(15)17)19-6-11(18)7-20-16(25)24-2;1-2/h3-6,8-9,19H,7,18H2,1-2H3,(H,20,25);1-2H3/b11-6-;.
What are the key properties of ethane;O-methyl N-[(Z)-3-[4-(4-acetylimidazol-1-yl)-3-fluoroanilino]-2-aminoprop-2-enyl]carbamothioate?
ethane;O-methyl N-[(Z)-3-[4-(4-acetylimidazol-1-yl)-3-fluoroanilino]-2-aminoprop-2-enyl]carbamothioate has a molecular weight of 393.49 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;O-methyl N-[(Z)-3-[4-(4-acetylimidazol-1-yl)-3-fluoroanilino]-2-aminoprop-2-enyl]carbamothioate is sourced from PubChem (CID 142967086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).