methyl N'-[4-(azepan-1-yl)-3-fluorophenyl]-N-cyanocarbamimidothioate

C15H19FN4S — CID 169361999

IUPACmethyl N'-[4-(azepan-1-yl)-3-fluorophenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(N2CCCCCC2)c(F)c1)NC#N
InChIInChI=1S/C15H19FN4S/c1-21-15(18-11-17)19-12-6-7-14(13(16)10-12)20-8-4-2-3-5-9-20/h6-7,10H,2-5,8-9H2,1H3,(H,18,19)
InChIKeyOGVCJTZKBGHTID-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.63
Rot. Bonds2

About methyl N'-[4-(azepan-1-yl)-3-fluorophenyl]-N-cyanocarbamimidothioate

methyl N'-[4-(azepan-1-yl)-3-fluorophenyl]-N-cyanocarbamimidothioate (PubChem CID 169361999) has the molecular formula C15H19FN4S and a molecular weight of 306.41 g/mol. Its IUPAC name is methyl N'-[4-(azepan-1-yl)-3-fluorophenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[4-(azepan-1-yl)-3-fluorophenyl]-N-cyanocarbamimidothioate
PubChem CID169361999
Molecular FormulaC15H19FN4S
Molecular Weight306.41 g/mol
Exact Mass306.13
IUPAC Namemethyl N'-[4-(azepan-1-yl)-3-fluorophenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(N2CCCCCC2)c(F)c1)NC#N
InChIInChI=1S/C15H19FN4S/c1-21-15(18-11-17)19-12-6-7-14(13(16)10-12)20-8-4-2-3-5-9-20/h6-7,10H,2-5,8-9H2,1H3,(H,18,19)
InChIKeyOGVCJTZKBGHTID-UHFFFAOYSA-N
XLogP3.63
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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'}

Analyze methyl N'-[4-(azepan-1-yl)-3-fluorophenyl]-N-cyanocarbamimidothioate with MolForge

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Related Compounds

5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-piperidin-1-ylbenzoic acid
CID 169360668
methyl N'-[2-(azepan-1-yl)-5-methylphenyl]-N-cyanocarbamimidothioate
CID 169361652
methyl N-cyano-N'-(5-cyano-2-piperidin-1-ylphenyl)carbamimidothioate
CID 169364058
4-(azepan-1-yl)-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid
CID 169361009
methyl N-cyano-N'-(3-fluoro-4-imidazol-1-ylphenyl)carbamimidothioate
CID 169362702
1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-fluorophenyl]pyrazole-3-carboxylic acid
CID 169363797
methyl N-cyano-N'-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]carbamimidothioate
CID 169362701
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(3-methylpiperidin-1-yl)benzoic acid
CID 169361131
methyl N-cyano-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]carbamimidothioate
CID 169363848
methyl N-cyano-N'-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]carbamimidothioate
CID 169362899
methyl N-cyano-N'-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamimidothioate
CID 169362227
methyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate
CID 169360231

Frequently Asked Questions

What is the IUPAC name of methyl N'-[4-(azepan-1-yl)-3-fluorophenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[4-(azepan-1-yl)-3-fluorophenyl]-N-cyanocarbamimidothioate (CID 169361999) is methyl N'-[4-(azepan-1-yl)-3-fluorophenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[4-(azepan-1-yl)-3-fluorophenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[4-(azepan-1-yl)-3-fluorophenyl]-N-cyanocarbamimidothioate is CS/C(=N\c1ccc(N2CCCCCC2)c(F)c1)NC#N.
What is the InChIKey of methyl N'-[4-(azepan-1-yl)-3-fluorophenyl]-N-cyanocarbamimidothioate?
The InChIKey is OGVCJTZKBGHTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4S/c1-21-15(18-11-17)19-12-6-7-14(13(16)10-12)20-8-4-2-3-5-9-20/h6-7,10H,2-5,8-9H2,1H3,(H,18,19).
What are the key properties of methyl N'-[4-(azepan-1-yl)-3-fluorophenyl]-N-cyanocarbamimidothioate?
methyl N'-[4-(azepan-1-yl)-3-fluorophenyl]-N-cyanocarbamimidothioate has a molecular weight of 306.41 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[4-(azepan-1-yl)-3-fluorophenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 169361999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).