benzyl N'-[[4-(3-fluoropropoxy)phenyl]methylideneamino]carbamimidothioate

C18H20FN3OS — CID 168613859

IUPACbenzyl N'-[[4-(3-fluoropropoxy)phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(OCCCF)cc1)SCc1ccccc1
InChIInChI=1S/C18H20FN3OS/c19-11-4-12-23-17-9-7-15(8-10-17)13-21-22-18(20)24-14-16-5-2-1-3-6-16/h1-3,5-10,13H,4,11-12,14H2,(H2,20,22)
InChIKeyHUDOTVQWZLHXTQ-UHFFFAOYSA-N
MW345.44 g/mol
LogP4.01
Rot. Bonds8

About benzyl N'-[[4-(3-fluoropropoxy)phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[4-(3-fluoropropoxy)phenyl]methylideneamino]carbamimidothioate (PubChem CID 168613859) has the molecular formula C18H20FN3OS and a molecular weight of 345.44 g/mol. Its IUPAC name is benzyl N'-[[4-(3-fluoropropoxy)phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[4-(3-fluoropropoxy)phenyl]methylideneamino]carbamimidothioate
PubChem CID168613859
Molecular FormulaC18H20FN3OS
Molecular Weight345.44 g/mol
Exact Mass345.13
IUPAC Namebenzyl N'-[[4-(3-fluoropropoxy)phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(OCCCF)cc1)SCc1ccccc1
InChIInChI=1S/C18H20FN3OS/c19-11-4-12-23-17-9-7-15(8-10-17)13-21-22-18(20)24-14-16-5-2-1-3-6-16/h1-3,5-10,13H,4,11-12,14H2,(H2,20,22)
InChIKeyHUDOTVQWZLHXTQ-UHFFFAOYSA-N
XLogP4.01
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-[[4-(2-phenylethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612342
ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate
CID 168612365
methyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate
CID 168611301
benzyl N'-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]carbamimidothioate
CID 168611125
benzyl N'-[[4-(4-ethylphenoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613640
benzyl N'-[(4-cyanophenyl)methylideneamino]carbamimidothioate
CID 168600585
benzyl N'-[[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168611640
benzyl N'-[(4-cyclopentyloxyphenyl)methylideneamino]carbamimidothioate
CID 168612077
benzyl N'-[[3-(2-methoxyethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612083
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 168612676
benzyl N'-[(2-butoxyphenyl)methylideneamino]carbamimidothioate
CID 168612618
(4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 91970358

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[4-(3-fluoropropoxy)phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[4-(3-fluoropropoxy)phenyl]methylideneamino]carbamimidothioate (CID 168613859) is benzyl N'-[[4-(3-fluoropropoxy)phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[4-(3-fluoropropoxy)phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[4-(3-fluoropropoxy)phenyl]methylideneamino]carbamimidothioate is NC(=NN=Cc1ccc(OCCCF)cc1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[[4-(3-fluoropropoxy)phenyl]methylideneamino]carbamimidothioate?
The InChIKey is HUDOTVQWZLHXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3OS/c19-11-4-12-23-17-9-7-15(8-10-17)13-21-22-18(20)24-14-16-5-2-1-3-6-16/h1-3,5-10,13H,4,11-12,14H2,(H2,20,22).
What are the key properties of benzyl N'-[[4-(3-fluoropropoxy)phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[4-(3-fluoropropoxy)phenyl]methylideneamino]carbamimidothioate has a molecular weight of 345.44 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[4-(3-fluoropropoxy)phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168613859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).