benzyl N'-[(3-ethoxy-2,4-difluorophenyl)methylideneamino]carbamimidothioate

C17H17F2N3OS — CID 168611269

IUPACbenzyl N'-[(3-ethoxy-2,4-difluorophenyl)methylideneamino]carbamimidothioate
SMILESCCOc1c(F)ccc(C=NN=C(N)SCc2ccccc2)c1F
InChIInChI=1S/C17H17F2N3OS/c1-2-23-16-14(18)9-8-13(15(16)19)10-21-22-17(20)24-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H2,20,22)
InChIKeyAHSPZGMYLFMRFK-UHFFFAOYSA-N
MW349.41 g/mol
LogP3.95
Rot. Bonds6

About benzyl N'-[(3-ethoxy-2,4-difluorophenyl)methylideneamino]carbamimidothioate

benzyl N'-[(3-ethoxy-2,4-difluorophenyl)methylideneamino]carbamimidothioate (PubChem CID 168611269) has the molecular formula C17H17F2N3OS and a molecular weight of 349.41 g/mol. Its IUPAC name is benzyl N'-[(3-ethoxy-2,4-difluorophenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(3-ethoxy-2,4-difluorophenyl)methylideneamino]carbamimidothioate
PubChem CID168611269
Molecular FormulaC17H17F2N3OS
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Namebenzyl N'-[(3-ethoxy-2,4-difluorophenyl)methylideneamino]carbamimidothioate
SMILESCCOc1c(F)ccc(C=NN=C(N)SCc2ccccc2)c1F
InChIInChI=1S/C17H17F2N3OS/c1-2-23-16-14(18)9-8-13(15(16)19)10-21-22-17(20)24-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H2,20,22)
InChIKeyAHSPZGMYLFMRFK-UHFFFAOYSA-N
XLogP3.95
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(3-ethoxy-2,4-difluorophenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(3-ethoxy-2,4-difluorophenyl)methylideneamino]carbamimidothioate (CID 168611269) is benzyl N'-[(3-ethoxy-2,4-difluorophenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(3-ethoxy-2,4-difluorophenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(3-ethoxy-2,4-difluorophenyl)methylideneamino]carbamimidothioate is CCOc1c(F)ccc(C=NN=C(N)SCc2ccccc2)c1F.
What is the InChIKey of benzyl N'-[(3-ethoxy-2,4-difluorophenyl)methylideneamino]carbamimidothioate?
The InChIKey is AHSPZGMYLFMRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3OS/c1-2-23-16-14(18)9-8-13(15(16)19)10-21-22-17(20)24-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H2,20,22).
What are the key properties of benzyl N'-[(3-ethoxy-2,4-difluorophenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(3-ethoxy-2,4-difluorophenyl)methylideneamino]carbamimidothioate has a molecular weight of 349.41 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(3-ethoxy-2,4-difluorophenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168611269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).