2-(4-fluorophenoxy)ethyl N'-(3-methoxyphenyl)carbamimidothioate

C16H17FN2O2S — CID 8776447

IUPAC2-(4-fluorophenoxy)ethyl N'-(3-methoxyphenyl)carbamimidothioate
SMILESCOc1cccc(/N=C(/N)SCCOc2ccc(F)cc2)c1
InChIInChI=1S/C16H17FN2O2S/c1-20-15-4-2-3-13(11-15)19-16(18)22-10-9-21-14-7-5-12(17)6-8-14/h2-8,11H,9-10H2,1H3,(H2,18,19)
InChIKeyBHOMWXGGHNRFQA-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.59
Rot. Bonds6

About 2-(4-fluorophenoxy)ethyl N'-(3-methoxyphenyl)carbamimidothioate

2-(4-fluorophenoxy)ethyl N'-(3-methoxyphenyl)carbamimidothioate (PubChem CID 8776447) has the molecular formula C16H17FN2O2S and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)ethyl N'-(3-methoxyphenyl)carbamimidothioate.

Molecular Properties

Compound Name2-(4-fluorophenoxy)ethyl N'-(3-methoxyphenyl)carbamimidothioate
PubChem CID8776447
Molecular FormulaC16H17FN2O2S
Molecular Weight320.39 g/mol
Exact Mass320.10
IUPAC Name2-(4-fluorophenoxy)ethyl N'-(3-methoxyphenyl)carbamimidothioate
SMILESCOc1cccc(/N=C(/N)SCCOc2ccc(F)cc2)c1
InChIInChI=1S/C16H17FN2O2S/c1-20-15-4-2-3-13(11-15)19-16(18)22-10-9-21-14-7-5-12(17)6-8-14/h2-8,11H,9-10H2,1H3,(H2,18,19)
InChIKeyBHOMWXGGHNRFQA-UHFFFAOYSA-N
XLogP3.59
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.59
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'}

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Related Compounds

2-(4-chlorophenoxy)ethyl N'-(3-methylphenyl)carbamimidothioate
CID 8776546
(2-chloro-6-fluorophenyl)methyl N'-(3-methoxyphenyl)carbamimidothioate
CID 8776419
(2,6-dichlorophenyl)methyl N'-(3-methoxyphenyl)carbamimidothioate
CID 8776421
2-(4-methoxyphenoxy)ethyl N'-ethylcarbamimidothioate
CID 8774947
2-(4-methoxyphenoxy)ethyl N'-aminocarbamimidothioate
CID 77060666
3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(2-methoxyethoxy)phenyl]carbamimidothioate
CID 56836305
2-(3-methylphenoxy)ethyl N'-(2-methoxyphenyl)carbamimidothioate
CID 8776496
2-(4-fluorophenoxy)ethyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775688
4-(4-fluorophenoxy)-2-(3-methoxyphenyl)butan-1-amine
CID 82138439
2-(4-chlorophenoxy)ethyl N'-(4-ethoxyphenyl)carbamimidothioate
CID 8775293
2-phenoxyethyl N'-methylcarbamimidothioate
CID 8776313
2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776009

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)ethyl N'-(3-methoxyphenyl)carbamimidothioate?
The IUPAC name of 2-(4-fluorophenoxy)ethyl N'-(3-methoxyphenyl)carbamimidothioate (CID 8776447) is 2-(4-fluorophenoxy)ethyl N'-(3-methoxyphenyl)carbamimidothioate.
What is the SMILES notation for 2-(4-fluorophenoxy)ethyl N'-(3-methoxyphenyl)carbamimidothioate?
The canonical SMILES for 2-(4-fluorophenoxy)ethyl N'-(3-methoxyphenyl)carbamimidothioate is COc1cccc(/N=C(/N)SCCOc2ccc(F)cc2)c1.
What is the InChIKey of 2-(4-fluorophenoxy)ethyl N'-(3-methoxyphenyl)carbamimidothioate?
The InChIKey is BHOMWXGGHNRFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2S/c1-20-15-4-2-3-13(11-15)19-16(18)22-10-9-21-14-7-5-12(17)6-8-14/h2-8,11H,9-10H2,1H3,(H2,18,19).
What are the key properties of 2-(4-fluorophenoxy)ethyl N'-(3-methoxyphenyl)carbamimidothioate?
2-(4-fluorophenoxy)ethyl N'-(3-methoxyphenyl)carbamimidothioate has a molecular weight of 320.39 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)ethyl N'-(3-methoxyphenyl)carbamimidothioate is sourced from PubChem (CID 8776447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).