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

C12H13FN4OS — CID 169362520

IUPACmethyl N-cyano-N'-[2-fluoro-5-(propanoylamino)phenyl]carbamimidothioate
SMILESCCC(=O)Nc1ccc(F)c(/N=C(/NC#N)SC)c1
InChIInChI=1S/C12H13FN4OS/c1-3-11(18)16-8-4-5-9(13)10(6-8)17-12(19-2)15-7-14/h4-6H,3H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyKLCQCWGDICYQHT-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.60
Rot. Bonds3

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

methyl N-cyano-N'-[2-fluoro-5-(propanoylamino)phenyl]carbamimidothioate (PubChem CID 169362520) has the molecular formula C12H13FN4OS and a molecular weight of 280.33 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-fluoro-5-(propanoylamino)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-fluoro-5-(propanoylamino)phenyl]carbamimidothioate
PubChem CID169362520
Molecular FormulaC12H13FN4OS
Molecular Weight280.33 g/mol
Exact Mass280.08
IUPAC Namemethyl N-cyano-N'-[2-fluoro-5-(propanoylamino)phenyl]carbamimidothioate
SMILESCCC(=O)Nc1ccc(F)c(/N=C(/NC#N)SC)c1
InChIInChI=1S/C12H13FN4OS/c1-3-11(18)16-8-4-5-9(13)10(6-8)17-12(19-2)15-7-14/h4-6H,3H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyKLCQCWGDICYQHT-UHFFFAOYSA-N
XLogP2.60
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze methyl N-cyano-N'-[2-fluoro-5-(propanoylamino)phenyl]carbamimidothioate with MolForge

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Related Compounds

methyl N'-[4-(butanoylamino)phenyl]-N-cyanocarbamimidothioate
CID 169363160
methyl N-cyano-N'-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]carbamimidothioate
CID 169362968
N-(3,4-difluorophenyl)propanamide
CID 4285365
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid
CID 169360263
methyl N-cyano-N'-(4-cyano-2,5-difluorophenyl)carbamimidothioate
CID 169360491
N-(4-cyano-3-fluorophenyl)propanamide
CID 130705875
methyl N-cyano-N'-[4-[4-(pentanoylamino)phenyl]phenyl]carbamimidothioate
CID 118636371
methyl N-cyano-N'-(3,4-difluoro-2-methoxyphenyl)carbamimidothioate
CID 169361785
methyl N-cyano-N'-[4-[(2-phenoxyacetyl)amino]phenyl]carbamimidothioate
CID 169364117
methyl N'-(5-acetyl-2-bromophenyl)-N-cyanocarbamimidothioate
CID 169364492
methyl N-cyano-N'-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]carbamimidothioate
CID 169364190
methyl N-cyano-N'-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]carbamimidothioate
CID 169362061

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[2-fluoro-5-(propanoylamino)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-fluoro-5-(propanoylamino)phenyl]carbamimidothioate (CID 169362520) is methyl N-cyano-N'-[2-fluoro-5-(propanoylamino)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-fluoro-5-(propanoylamino)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-fluoro-5-(propanoylamino)phenyl]carbamimidothioate is CCC(=O)Nc1ccc(F)c(/N=C(/NC#N)SC)c1.
What is the InChIKey of methyl N-cyano-N'-[2-fluoro-5-(propanoylamino)phenyl]carbamimidothioate?
The InChIKey is KLCQCWGDICYQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4OS/c1-3-11(18)16-8-4-5-9(13)10(6-8)17-12(19-2)15-7-14/h4-6H,3H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of methyl N-cyano-N'-[2-fluoro-5-(propanoylamino)phenyl]carbamimidothioate?
methyl N-cyano-N'-[2-fluoro-5-(propanoylamino)phenyl]carbamimidothioate has a molecular weight of 280.33 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[2-fluoro-5-(propanoylamino)phenyl]carbamimidothioate is sourced from PubChem (CID 169362520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).