methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[methyl(sulfanyl)amino]propanimidate

C18H26FN3O3S — CID 155718645

IUPACmethyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[methyl(sulfanyl)amino]propanimidate
SMILESC=C(/N=C(\OC)C(CN(C)S)NC(=O)OC(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C18H26FN3O3S/c1-12(13-8-7-9-14(19)10-13)20-16(24-6)15(11-22(5)26)21-17(23)25-18(2,3)4/h7-10,15,26H,1,11H2,2-6H3,(H,21,23)/b20-16-
InChIKeyBRJWSSHWDBZWNO-SILNSSARSA-N
MW383.49 g/mol
LogP3.51
Rot. Bonds6

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

methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[methyl(sulfanyl)amino]propanimidate (PubChem CID 155718645) has the molecular formula C18H26FN3O3S and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[methyl(sulfanyl)amino]propanimidate.

Molecular Properties

Compound Namemethyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[methyl(sulfanyl)amino]propanimidate
PubChem CID155718645
Molecular FormulaC18H26FN3O3S
Molecular Weight383.49 g/mol
Exact Mass383.17
IUPAC Namemethyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[methyl(sulfanyl)amino]propanimidate
SMILESC=C(/N=C(\OC)C(CN(C)S)NC(=O)OC(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C18H26FN3O3S/c1-12(13-8-7-9-14(19)10-13)20-16(24-6)15(11-22(5)26)21-17(23)25-18(2,3)4/h7-10,15,26H,1,11H2,2-6H3,(H,21,23)/b20-16-
InChIKeyBRJWSSHWDBZWNO-SILNSSARSA-N
XLogP3.51
TPSA63.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1R)-1-[5-(2,5-difluorophenyl)-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate
CID 58507537
tert-butyl N-[(2S)-1-[1-(4-fluorophenyl)ethenylimino]pent-4-en-2-yl]carbamate
CID 146336501
tert-butyl N-[(2R)-1-[[3-amino-3-(4-fluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate
CID 148788016
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]-2-phenylethanimidate
CID 155718483
methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanimidate
CID 155718520
methyl N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate
CID 156844056
tert-butyl N-[(2S)-1-[[3-amino-3-(3,4-difluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate
CID 163647405
tert-butyl N-[(2S)-1-[[3-amino-3-(4-fluorophenyl)prop-2-enylidene]amino]propan-2-yl]carbamate
CID 173535711
tert-butyl N-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-(2-fluorophenyl)methyl]carbamate
CID 176283860
tert-butyl N-[(R)-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-(2-fluorophenyl)methyl]carbamate
CID 176303238
tert-butyl N-[(3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-(2-fluorophenyl)methyl]carbamate
CID 176991537

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[methyl(sulfanyl)amino]propanimidate?
The IUPAC name of methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[methyl(sulfanyl)amino]propanimidate (CID 155718645) is methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[methyl(sulfanyl)amino]propanimidate.
What is the SMILES notation for methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[methyl(sulfanyl)amino]propanimidate?
The canonical SMILES for methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[methyl(sulfanyl)amino]propanimidate is C=C(/N=C(\OC)C(CN(C)S)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-[methyl(sulfanyl)amino]propanimidate?
The InChIKey is BRJWSSHWDBZWNO-SILNSSARSA-N. The full InChI is InChI=1S/C18H26FN3O3S/c1-12(13-8-7-9-14(19)10-13)20-16(24-6)15(11-22(5)26)21-17(23)25-18(2,3)4/h7-10,15,26H,1,11H2,2-6H3,(H,21,23)/b20-16-.
What are the key properties of methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[methyl(sulfanyl)amino]propanimidate?
methyl N-[1-(3-fluorophenyl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[methyl(sulfanyl)amino]propanimidate has a molecular weight of 383.49 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-[methyl(sulfanyl)amino]propanimidate is sourced from PubChem (CID 155718645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).