methyl N-cyano-N'-[5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]carbamimidothioate

C15H19FN4O2S — CID 169363271

IUPACmethyl N-cyano-N'-[5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cc(F)ccc1OCCN1CCOCC1)NC#N
InChIInChI=1S/C15H19FN4O2S/c1-23-15(18-11-17)19-13-10-12(16)2-3-14(13)22-9-6-20-4-7-21-8-5-20/h2-3,10H,4-9H2,1H3,(H,18,19)
InChIKeyNDCZENRIXLXDJT-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.96
Rot. Bonds5

About methyl N-cyano-N'-[5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]carbamimidothioate

methyl N-cyano-N'-[5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]carbamimidothioate (PubChem CID 169363271) has the molecular formula C15H19FN4O2S and a molecular weight of 338.41 g/mol. Its IUPAC name is methyl N-cyano-N'-[5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]carbamimidothioate
PubChem CID169363271
Molecular FormulaC15H19FN4O2S
Molecular Weight338.41 g/mol
Exact Mass338.12
IUPAC Namemethyl N-cyano-N'-[5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cc(F)ccc1OCCN1CCOCC1)NC#N
InChIInChI=1S/C15H19FN4O2S/c1-23-15(18-11-17)19-13-10-12(16)2-3-14(13)22-9-6-20-4-7-21-8-5-20/h2-3,10H,4-9H2,1H3,(H,18,19)
InChIKeyNDCZENRIXLXDJT-UHFFFAOYSA-N
XLogP1.96
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'-[2-(2-piperidin-1-ylethoxy)phenyl]carbamimidothioate
CID 169361274
N-[1-[4-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]ethylidene]hydroxylamine
CID 76983457
4-[2-(2,3-difluoro-4-methylphenoxy)ethyl]morpholine
CID 123286014
1-[5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]butan-2-amine
CID 107701557
3-fluoro-4-(2-morpholin-4-ylethoxy)benzoic acid
CID 107689816
N-methyl-1-[5-methyl-2-(2-morpholin-4-ylethoxy)phenyl]methanamine
CID 63323660
methyl N-cyano-N'-[2-fluoro-6-(oxan-4-yloxy)phenyl]carbamimidothioate
CID 169362581
2-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]propanedinitrile
CID 4778584
5-[5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]furan-2-carbaldehyde
CID 169334696
4-[2-[4-(2,4-difluorophenyl)-3-methylphenoxy]ethyl]morpholine
CID 173296855
[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl] cyanate
CID 143015562
[5-methyl-2-(2-morpholin-4-ylethoxy)phenyl]methanol
CID 63325103

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]carbamimidothioate (CID 169363271) is methyl N-cyano-N'-[5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]carbamimidothioate is CS/C(=N\c1cc(F)ccc1OCCN1CCOCC1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]carbamimidothioate?
The InChIKey is NDCZENRIXLXDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O2S/c1-23-15(18-11-17)19-13-10-12(16)2-3-14(13)22-9-6-20-4-7-21-8-5-20/h2-3,10H,4-9H2,1H3,(H,18,19).
What are the key properties of methyl N-cyano-N'-[5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]carbamimidothioate?
methyl N-cyano-N'-[5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]carbamimidothioate has a molecular weight of 338.41 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]carbamimidothioate is sourced from PubChem (CID 169363271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).