(3-fluoro-4-methoxyphenyl)methyl N'-(2-phenylethyl)carbamimidothioate

C17H19FN2OS — CID 8775433

IUPAC(3-fluoro-4-methoxyphenyl)methyl N'-(2-phenylethyl)carbamimidothioate
SMILESCOc1ccc(CS/C(N)=N/CCc2ccccc2)cc1F
InChIInChI=1S/C17H19FN2OS/c1-21-16-8-7-14(11-15(16)18)12-22-17(19)20-10-9-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H2,19,20)
InChIKeyCFMBRFXJLGUBTP-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.62
Rot. Bonds6

About (3-fluoro-4-methoxyphenyl)methyl N'-(2-phenylethyl)carbamimidothioate

(3-fluoro-4-methoxyphenyl)methyl N'-(2-phenylethyl)carbamimidothioate (PubChem CID 8775433) has the molecular formula C17H19FN2OS and a molecular weight of 318.42 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl N'-(2-phenylethyl)carbamimidothioate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl N'-(2-phenylethyl)carbamimidothioate
PubChem CID8775433
Molecular FormulaC17H19FN2OS
Molecular Weight318.42 g/mol
Exact Mass318.12
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl N'-(2-phenylethyl)carbamimidothioate
SMILESCOc1ccc(CS/C(N)=N/CCc2ccccc2)cc1F
InChIInChI=1S/C17H19FN2OS/c1-21-16-8-7-14(11-15(16)18)12-22-17(19)20-10-9-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H2,19,20)
InChIKeyCFMBRFXJLGUBTP-UHFFFAOYSA-N
XLogP3.62
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate
CID 8773671
(3-fluoro-4-methoxyphenyl)methyl N'-tert-butylcarbamimidothioate
CID 8776605
(4-chlorophenyl)methyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate
CID 9357770
1-(3-fluoro-4-methoxyphenyl)-5-phenylpentan-2-amine
CID 105122085
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
CID 111096788
N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-N-methylpropanamide
CID 78851363
4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline
CID 43299370
4-(ethylsulfanylmethyl)-2-fluoro-1-methoxybenzene
CID 78851396
1-(3-fluoro-4-methoxyphenyl)-3-(3-fluorophenyl)propan-2-ol
CID 62608783
(2R)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanimidamide
CID 6341030
[1-amino-2-(3-fluoro-4-methoxyphenyl)ethylidene]azanium
CID 6347254
6-(3-fluoro-4-methoxyphenyl)-2-hydroxy-4-methyl-2-(2-phenylethyl)hexanoic acid
CID 174590330

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl N'-(2-phenylethyl)carbamimidothioate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl N'-(2-phenylethyl)carbamimidothioate (CID 8775433) is (3-fluoro-4-methoxyphenyl)methyl N'-(2-phenylethyl)carbamimidothioate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl N'-(2-phenylethyl)carbamimidothioate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl N'-(2-phenylethyl)carbamimidothioate is COc1ccc(CS/C(N)=N/CCc2ccccc2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl N'-(2-phenylethyl)carbamimidothioate?
The InChIKey is CFMBRFXJLGUBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2OS/c1-21-16-8-7-14(11-15(16)18)12-22-17(19)20-10-9-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H2,19,20).
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl N'-(2-phenylethyl)carbamimidothioate?
(3-fluoro-4-methoxyphenyl)methyl N'-(2-phenylethyl)carbamimidothioate has a molecular weight of 318.42 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl N'-(2-phenylethyl)carbamimidothioate is sourced from PubChem (CID 8775433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).