methyl N-cyano-N'-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]carbamimidothioate

C14H17FN4OS — CID 169362899

IUPACmethyl N-cyano-N'-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1c(F)cccc1N1CCC(O)CC1)NC#N
InChIInChI=1S/C14H17FN4OS/c1-21-14(17-9-16)18-13-11(15)3-2-4-12(13)19-7-5-10(20)6-8-19/h2-4,10,20H,5-8H2,1H3,(H,17,18)
InChIKeyTVGCOXUSJOQSAS-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.21
Rot. Bonds2

About methyl N-cyano-N'-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]carbamimidothioate

methyl N-cyano-N'-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]carbamimidothioate (PubChem CID 169362899) has the molecular formula C14H17FN4OS and a molecular weight of 308.38 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]carbamimidothioate
PubChem CID169362899
Molecular FormulaC14H17FN4OS
Molecular Weight308.38 g/mol
Exact Mass308.11
IUPAC Namemethyl N-cyano-N'-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1c(F)cccc1N1CCC(O)CC1)NC#N
InChIInChI=1S/C14H17FN4OS/c1-21-14(17-9-16)18-13-11(15)3-2-4-12(13)19-7-5-10(20)6-8-19/h2-4,10,20H,5-8H2,1H3,(H,17,18)
InChIKeyTVGCOXUSJOQSAS-UHFFFAOYSA-N
XLogP2.21
TPSA71.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.21
H-Bond Donors ≤ 52
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

ethyl 1-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenyl]piperidine-4-carboxylate
CID 169363557
methyl N-cyano-N'-[2-fluoro-6-(oxan-4-yloxy)phenyl]carbamimidothioate
CID 169362581
tert-butyl 4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenoxy]piperidine-1-carboxylate
CID 169363558
tert-butyl 4-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluoroanilino]methyl]piperidine-1-carboxylate
CID 169363566
methyl N-cyano-N'-[2-fluoro-6-(2-methoxyethoxy)phenyl]carbamimidothioate
CID 169362760
methyl N-cyano-N'-[3-(3-fluorophenyl)phenyl]carbamimidothioate
CID 169363775
methyl N-cyano-N'-(3-fluoro-2-propan-2-yloxyphenyl)carbamimidothioate
CID 169363013
methyl N'-(3-chloro-2-pyrrolidin-1-ylphenyl)-N-cyanocarbamimidothioate
CID 169361170
methyl N-cyano-N'-(4-cyclobutyloxy-3,5-difluorophenyl)carbamimidothioate
CID 169362435
2-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]isoindole-1,3-dione
CID 168518278
1-[2-[(2,6-difluorophenyl)methylamino]phenyl]piperidin-4-ol
CID 110018792
4-(azepan-1-yl)-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid
CID 169361009

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]carbamimidothioate (CID 169362899) is methyl N-cyano-N'-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]carbamimidothioate is CS/C(=N\c1c(F)cccc1N1CCC(O)CC1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]carbamimidothioate?
The InChIKey is TVGCOXUSJOQSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4OS/c1-21-14(17-9-16)18-13-11(15)3-2-4-12(13)19-7-5-10(20)6-8-19/h2-4,10,20H,5-8H2,1H3,(H,17,18).
What are the key properties of methyl N-cyano-N'-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]carbamimidothioate?
methyl N-cyano-N'-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]carbamimidothioate has a molecular weight of 308.38 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]carbamimidothioate is sourced from PubChem (CID 169362899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).