methyl N-cyano-N'-[5-fluoro-2-(2-thiophen-2-ylethoxy)phenyl]carbamimidothioate

C15H14FN3OS2 — CID 169363251

IUPACmethyl N-cyano-N'-[5-fluoro-2-(2-thiophen-2-ylethoxy)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cc(F)ccc1OCCc1cccs1)NC#N
InChIInChI=1S/C15H14FN3OS2/c1-21-15(18-10-17)19-13-9-11(16)4-5-14(13)20-7-6-12-3-2-8-22-12/h2-5,8-9H,6-7H2,1H3,(H,18,19)
InChIKeyFCFATCGECNEXMZ-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.93
Rot. Bonds5

About methyl N-cyano-N'-[5-fluoro-2-(2-thiophen-2-ylethoxy)phenyl]carbamimidothioate

methyl N-cyano-N'-[5-fluoro-2-(2-thiophen-2-ylethoxy)phenyl]carbamimidothioate (PubChem CID 169363251) has the molecular formula C15H14FN3OS2 and a molecular weight of 335.43 g/mol. Its IUPAC name is methyl N-cyano-N'-[5-fluoro-2-(2-thiophen-2-ylethoxy)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[5-fluoro-2-(2-thiophen-2-ylethoxy)phenyl]carbamimidothioate
PubChem CID169363251
Molecular FormulaC15H14FN3OS2
Molecular Weight335.43 g/mol
Exact Mass335.06
IUPAC Namemethyl N-cyano-N'-[5-fluoro-2-(2-thiophen-2-ylethoxy)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cc(F)ccc1OCCc1cccs1)NC#N
InChIInChI=1S/C15H14FN3OS2/c1-21-15(18-10-17)19-13-9-11(16)4-5-14(13)20-7-6-12-3-2-8-22-12/h2-5,8-9H,6-7H2,1H3,(H,18,19)
InChIKeyFCFATCGECNEXMZ-UHFFFAOYSA-N
XLogP3.93
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-cyano-N'-[5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]carbamimidothioate
CID 169363271
methyl N-cyano-N'-[5-fluoro-2-[(2-methylpyrazol-3-yl)methoxy]phenyl]carbamimidothioate
CID 169362186
5-fluoro-2-(2-thiophen-2-ylethoxy)benzonitrile
CID 55232319
2-[5-fluoro-2-(2-thiophen-2-ylethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168609230
[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-fluorophenyl]boronic acid
CID 169363934
N-[[5-fluoro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107696673
1-[4-fluoro-2-(2-thiophen-2-ylethoxy)phenyl]ethanone
CID 63774355
(1R)-1-[5-fluoro-2-(2-thiophen-2-ylethoxy)phenyl]ethanamine
CID 63370121
1-[5-fluoro-2-(2-thiophen-2-ylethoxy)phenyl]propan-2-amine
CID 107700843
N-[[3-fluoro-4-(2-thiophen-2-ylethoxy)phenyl]methyl]ethanamine
CID 107686825
methyl N-cyano-N'-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamimidothioate
CID 169362629
methyl N-cyano-N'-(3-fluoro-2,4-dimethoxyphenyl)carbamimidothioate
CID 169360531

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[5-fluoro-2-(2-thiophen-2-ylethoxy)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[5-fluoro-2-(2-thiophen-2-ylethoxy)phenyl]carbamimidothioate (CID 169363251) is methyl N-cyano-N'-[5-fluoro-2-(2-thiophen-2-ylethoxy)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[5-fluoro-2-(2-thiophen-2-ylethoxy)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[5-fluoro-2-(2-thiophen-2-ylethoxy)phenyl]carbamimidothioate is CS/C(=N\c1cc(F)ccc1OCCc1cccs1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[5-fluoro-2-(2-thiophen-2-ylethoxy)phenyl]carbamimidothioate?
The InChIKey is FCFATCGECNEXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3OS2/c1-21-15(18-10-17)19-13-9-11(16)4-5-14(13)20-7-6-12-3-2-8-22-12/h2-5,8-9H,6-7H2,1H3,(H,18,19).
What are the key properties of methyl N-cyano-N'-[5-fluoro-2-(2-thiophen-2-ylethoxy)phenyl]carbamimidothioate?
methyl N-cyano-N'-[5-fluoro-2-(2-thiophen-2-ylethoxy)phenyl]carbamimidothioate has a molecular weight of 335.43 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[5-fluoro-2-(2-thiophen-2-ylethoxy)phenyl]carbamimidothioate is sourced from PubChem (CID 169363251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).