benzyl N'-[[4-fluoro-2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]carbamimidothioate

C21H24FN3O2S — CID 168611676

IUPACbenzyl N'-[[4-fluoro-2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(F)cc1COCC1CCCO1)SCc1ccccc1
InChIInChI=1S/C21H24FN3O2S/c22-19-9-8-17(18(11-19)13-26-14-20-7-4-10-27-20)12-24-25-21(23)28-15-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,20H,4,7,10,13-15H2,(H2,23,25)
InChIKeyOFCZQRKZWGDPIZ-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.10
Rot. Bonds8

About benzyl N'-[[4-fluoro-2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[4-fluoro-2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]carbamimidothioate (PubChem CID 168611676) has the molecular formula C21H24FN3O2S and a molecular weight of 401.51 g/mol. Its IUPAC name is benzyl N'-[[4-fluoro-2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[4-fluoro-2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]carbamimidothioate
PubChem CID168611676
Molecular FormulaC21H24FN3O2S
Molecular Weight401.51 g/mol
Exact Mass401.16
IUPAC Namebenzyl N'-[[4-fluoro-2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(F)cc1COCC1CCCO1)SCc1ccccc1
InChIInChI=1S/C21H24FN3O2S/c22-19-9-8-17(18(11-19)13-26-14-20-7-4-10-27-20)12-24-25-21(23)28-15-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,20H,4,7,10,13-15H2,(H2,23,25)
InChIKeyOFCZQRKZWGDPIZ-UHFFFAOYSA-N
XLogP4.10
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
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'}, {'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
2-[(3-fluorophenyl)methoxymethyl]oxolane
CID 91656930
benzyl N'-[(3,5-difluoro-2,4-dihydroxyphenyl)methylideneamino]carbamimidothioate
CID 168612501
benzyl N'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate
CID 168610956
benzyl N'-[[2-[(2,3-difluorophenoxy)methyl]phenyl]methylideneamino]carbamimidothioate
CID 168611644
[[2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]thiourea
CID 168534500
bis((3-fluorophenyl)methanol);(2S)-2-[(3-fluorophenyl)methoxymethyl]oxolane
CID 142540594
benzyl N'-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612866
benzyl N'-[(4-methoxy-2-methylphenyl)methylideneamino]carbamimidothioate
CID 168611160
benzyl N'-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612890
benzyl N'-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612266
benzyl N'-[[4-(cyclopentyloxymethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611477

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[4-fluoro-2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[4-fluoro-2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]carbamimidothioate (CID 168611676) is benzyl N'-[[4-fluoro-2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[4-fluoro-2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[4-fluoro-2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]carbamimidothioate is NC(=NN=Cc1ccc(F)cc1COCC1CCCO1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[[4-fluoro-2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]carbamimidothioate?
The InChIKey is OFCZQRKZWGDPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2S/c22-19-9-8-17(18(11-19)13-26-14-20-7-4-10-27-20)12-24-25-21(23)28-15-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,20H,4,7,10,13-15H2,(H2,23,25).
What are the key properties of benzyl N'-[[4-fluoro-2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[4-fluoro-2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]carbamimidothioate has a molecular weight of 401.51 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[4-fluoro-2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168611676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).