methyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate

C9H8F5N3S2 — CID 90070799

IUPACmethyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cccc(S(F)(F)(F)(F)F)c1)NC#N
InChIInChI=1S/C9H8F5N3S2/c1-18-9(16-6-15)17-7-3-2-4-8(5-7)19(10,11,12,13)14/h2-5H,1H3,(H,16,17)
InChIKeyKWIOZTVYRLGNAZ-UHFFFAOYSA-N
MW317.31 g/mol
LogP4.77
Rot. Bonds2

About methyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate

methyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate (PubChem CID 90070799) has the molecular formula C9H8F5N3S2 and a molecular weight of 317.31 g/mol. Its IUPAC name is methyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate
PubChem CID90070799
Molecular FormulaC9H8F5N3S2
Molecular Weight317.31 g/mol
Exact Mass317.01
IUPAC Namemethyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cccc(S(F)(F)(F)(F)F)c1)NC#N
InChIInChI=1S/C9H8F5N3S2/c1-18-9(16-6-15)17-7-3-2-4-8(5-7)19(10,11,12,13)14/h2-5H,1H3,(H,16,17)
InChIKeyKWIOZTVYRLGNAZ-UHFFFAOYSA-N
XLogP4.77
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate with MolForge

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Related Compounds

methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372
methyl N-cyano-N'-[3-(3-fluorophenyl)phenyl]carbamimidothioate
CID 169363775
methyl N'-[3-[acetyl(methyl)amino]phenyl]-N-cyanocarbamimidothioate
CID 169360746
methyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate
CID 169361243
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
methyl N'-[3-(2-amino-2-oxoethyl)phenyl]-N-cyanocarbamimidothioate
CID 169361401
methyl N-cyano-N'-[3-(furan-2-yl)phenyl]carbamimidothioate
CID 169361398
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
methyl N-cyano-N'-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]carbamimidothioate
CID 169364323
methyl N-cyano-N'-[3-(2-methoxyethoxy)phenyl]carbamimidothioate
CID 169361287
3-[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]prop-2-enoic acid
CID 169361927
methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate
CID 129132031

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate (CID 90070799) is methyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate is CS/C(=N\c1cccc(S(F)(F)(F)(F)F)c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate?
The InChIKey is KWIOZTVYRLGNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F5N3S2/c1-18-9(16-6-15)17-7-3-2-4-8(5-7)19(10,11,12,13)14/h2-5H,1H3,(H,16,17).
What are the key properties of methyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate?
methyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate has a molecular weight of 317.31 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate is sourced from PubChem (CID 90070799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).