methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanimidate

C18H25FN2O3S — CID 155718520

IUPACmethyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanimidate
SMILESC=C(/N=C(\OC)C(CSC)NC(=O)OC(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C18H25FN2O3S/c1-12(13-8-7-9-14(19)10-13)20-16(23-5)15(11-25-6)21-17(22)24-18(2,3)4/h7-10,15H,1,11H2,2-6H3,(H,21,22)/b20-16-
InChIKeyISAAFWDTNWVDCL-SILNSSARSA-N
MW368.47 g/mol
LogP4.10
Rot. Bonds6

About methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanimidate

methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanimidate (PubChem CID 155718520) has the molecular formula C18H25FN2O3S and a molecular weight of 368.47 g/mol. Its IUPAC name is methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanimidate.

Molecular Properties

Compound Namemethyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanimidate
PubChem CID155718520
Molecular FormulaC18H25FN2O3S
Molecular Weight368.47 g/mol
Exact Mass368.16
IUPAC Namemethyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanimidate
SMILESC=C(/N=C(\OC)C(CSC)NC(=O)OC(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C18H25FN2O3S/c1-12(13-8-7-9-14(19)10-13)20-16(23-5)15(11-25-6)21-17(22)24-18(2,3)4/h7-10,15H,1,11H2,2-6H3,(H,21,22)/b20-16-
InChIKeyISAAFWDTNWVDCL-SILNSSARSA-N
XLogP4.10
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanimidate 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

tert-butyl N-[(2S)-1-[1-(4-fluorophenyl)ethenylimino]pent-4-en-2-yl]carbamate
CID 146336501
tert-butyl N-(7-fluoro-2-methylsulfanyl-4,5-dihydro-3H-1-benzazepin-4-yl)carbamate
CID 154638601
methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate
CID 155718441
methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[methyl(sulfanyl)amino]propanimidate
CID 155718645
methyl N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate
CID 156844056
tert-butyl N-[[2-fluoro-4-[(Z)-2-(methylideneamino)-1-methylsulfanylprop-1-enyl]phenyl]methyl]carbamate
CID 170575578
tert-butyl N-[[3-fluoro-4-[(Z)-2-(methylideneamino)-1-methylsulfanylprop-1-enyl]phenyl]methyl]carbamate
CID 170575695
methyl N-[(Z)-1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate
CID 155718485
tert-butyl N-[3-[(Z)-1-phenylprop-1-enyl]iminobutan-2-yl]carbamate
CID 139470577
ethane;methyl N-[(Z)-1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate
CID 155718484
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1S)-1-phenylethyl]butanimidothioate
CID 102421613

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanimidate?
The IUPAC name of methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanimidate (CID 155718520) is methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanimidate.
What is the SMILES notation for methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanimidate?
The canonical SMILES for methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanimidate is C=C(/N=C(\OC)C(CSC)NC(=O)OC(C)(C)C)c1cccc(F)c1.
What is the InChIKey of methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanimidate?
The InChIKey is ISAAFWDTNWVDCL-SILNSSARSA-N. The full InChI is InChI=1S/C18H25FN2O3S/c1-12(13-8-7-9-14(19)10-13)20-16(23-5)15(11-25-6)21-17(22)24-18(2,3)4/h7-10,15H,1,11H2,2-6H3,(H,21,22)/b20-16-.
What are the key properties of methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanimidate?
methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanimidate has a molecular weight of 368.47 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanimidate is sourced from PubChem (CID 155718520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).