methyl (1Z)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidothioate

C21H19F6N3O3S — CID 25022799

IUPACmethyl (1Z)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidothioate
SMILESCNC(=O)/C(=N/OC)c1ccccc1CO/N=C(\SC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19F6N3O3S/c1-28-18(31)17(29-32-2)16-7-5-4-6-12(16)11-33-30-19(34-3)13-8-14(20(22,23)24)10-15(9-13)21(25,26)27/h4-10H,11H2,1-3H3,(H,28,31)/b29-17+,30-19-
InChIKeyUNZVGZROZYPWLE-FBIXZBMBSA-N
MW507.46 g/mol
LogP5.06
Rot. Bonds7

About methyl (1Z)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidothioate

methyl (1Z)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidothioate (PubChem CID 25022799) has the molecular formula C21H19F6N3O3S and a molecular weight of 507.46 g/mol. Its IUPAC name is methyl (1Z)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidothioate.

Molecular Properties

Compound Namemethyl (1Z)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidothioate
PubChem CID25022799
Molecular FormulaC21H19F6N3O3S
Molecular Weight507.46 g/mol
Exact Mass507.11
IUPAC Namemethyl (1Z)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidothioate
SMILESCNC(=O)/C(=N/OC)c1ccccc1CO/N=C(\SC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19F6N3O3S/c1-28-18(31)17(29-32-2)16-7-5-4-6-12(16)11-33-30-19(34-3)13-8-14(20(22,23)24)10-15(9-13)21(25,26)27/h4-10H,11H2,1-3H3,(H,28,31)/b29-17+,30-19-
InChIKeyUNZVGZROZYPWLE-FBIXZBMBSA-N
XLogP5.06
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.46
LogP ≤ 55.06
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (1Z)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidothioate 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 methyl (1Z)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidothioate?
The IUPAC name of methyl (1Z)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidothioate (CID 25022799) is methyl (1Z)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidothioate.
What is the SMILES notation for methyl (1Z)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidothioate?
The canonical SMILES for methyl (1Z)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidothioate is CNC(=O)/C(=N/OC)c1ccccc1CO/N=C(\SC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl (1Z)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidothioate?
The InChIKey is UNZVGZROZYPWLE-FBIXZBMBSA-N. The full InChI is InChI=1S/C21H19F6N3O3S/c1-28-18(31)17(29-32-2)16-7-5-4-6-12(16)11-33-30-19(34-3)13-8-14(20(22,23)24)10-15(9-13)21(25,26)27/h4-10H,11H2,1-3H3,(H,28,31)/b29-17+,30-19-.
What are the key properties of methyl (1Z)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidothioate?
methyl (1Z)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidothioate has a molecular weight of 507.46 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidothioate is sourced from PubChem (CID 25022799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).