benzyl N'-[[4-fluoro-2-(propan-2-yloxymethyl)phenyl]methylideneamino]carbamimidothioate

C19H22FN3OS — CID 168611686

IUPACbenzyl N'-[[4-fluoro-2-(propan-2-yloxymethyl)phenyl]methylideneamino]carbamimidothioate
SMILESCC(C)OCc1cc(F)ccc1C=NN=C(N)SCc1ccccc1
InChIInChI=1S/C19H22FN3OS/c1-14(2)24-12-17-10-18(20)9-8-16(17)11-22-23-19(21)25-13-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H2,21,23)
InChIKeyFTZKUFSWHBWHOR-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.33
Rot. Bonds7

About benzyl N'-[[4-fluoro-2-(propan-2-yloxymethyl)phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[4-fluoro-2-(propan-2-yloxymethyl)phenyl]methylideneamino]carbamimidothioate (PubChem CID 168611686) has the molecular formula C19H22FN3OS and a molecular weight of 359.47 g/mol. Its IUPAC name is benzyl N'-[[4-fluoro-2-(propan-2-yloxymethyl)phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[4-fluoro-2-(propan-2-yloxymethyl)phenyl]methylideneamino]carbamimidothioate
PubChem CID168611686
Molecular FormulaC19H22FN3OS
Molecular Weight359.47 g/mol
Exact Mass359.15
IUPAC Namebenzyl N'-[[4-fluoro-2-(propan-2-yloxymethyl)phenyl]methylideneamino]carbamimidothioate
SMILESCC(C)OCc1cc(F)ccc1C=NN=C(N)SCc1ccccc1
InChIInChI=1S/C19H22FN3OS/c1-14(2)24-12-17-10-18(20)9-8-16(17)11-22-23-19(21)25-13-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H2,21,23)
InChIKeyFTZKUFSWHBWHOR-UHFFFAOYSA-N
XLogP4.33
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.33
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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Related Compounds

benzyl N'-[[2-(bromomethyl)-5-fluorophenyl]methylideneamino]carbamimidothioate
CID 168613705
benzyl N'-[[4-fluoro-2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611676
benzyl N'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate
CID 168610956
benzyl N'-[[2-[(2,3-difluorophenoxy)methyl]phenyl]methylideneamino]carbamimidothioate
CID 168611644
benzyl N'-[[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168611640
benzyl N'-[(2-hydroxy-4,5-dimethylphenyl)methylideneamino]carbamimidothioate
CID 168611829
benzyl N'-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612491
benzyl N'-[(3,5-difluoro-2,4-dihydroxyphenyl)methylideneamino]carbamimidothioate
CID 168612501
benzyl N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612630
benzyl N'-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]carbamimidothioate
CID 168611833
benzyl N'-[(4-methoxy-2-methylphenyl)methylideneamino]carbamimidothioate
CID 168611160
benzyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[4-fluoro-2-(propan-2-yloxymethyl)phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[4-fluoro-2-(propan-2-yloxymethyl)phenyl]methylideneamino]carbamimidothioate (CID 168611686) is benzyl N'-[[4-fluoro-2-(propan-2-yloxymethyl)phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[4-fluoro-2-(propan-2-yloxymethyl)phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[4-fluoro-2-(propan-2-yloxymethyl)phenyl]methylideneamino]carbamimidothioate is CC(C)OCc1cc(F)ccc1C=NN=C(N)SCc1ccccc1.
What is the InChIKey of benzyl N'-[[4-fluoro-2-(propan-2-yloxymethyl)phenyl]methylideneamino]carbamimidothioate?
The InChIKey is FTZKUFSWHBWHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3OS/c1-14(2)24-12-17-10-18(20)9-8-16(17)11-22-23-19(21)25-13-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H2,21,23).
What are the key properties of benzyl N'-[[4-fluoro-2-(propan-2-yloxymethyl)phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[4-fluoro-2-(propan-2-yloxymethyl)phenyl]methylideneamino]carbamimidothioate has a molecular weight of 359.47 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[4-fluoro-2-(propan-2-yloxymethyl)phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168611686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).