methyl N-cyano-N'-[2-(trifluoromethylsulfanyl)ethyl]carbamimidothioate

C6H8F3N3S2 — CID 106428736

IUPACmethyl N-cyano-N'-[2-(trifluoromethylsulfanyl)ethyl]carbamimidothioate
SMILESCS/C(=N\CCSC(F)(F)F)NC#N
InChIInChI=1S/C6H8F3N3S2/c1-13-5(12-4-10)11-2-3-14-6(7,8)9/h2-3H2,1H3,(H,11,12)
InChIKeyHQZDKOPNDMMVTO-UHFFFAOYSA-N
MW243.28 g/mol
LogP2.03
Rot. Bonds3

About methyl N-cyano-N'-[2-(trifluoromethylsulfanyl)ethyl]carbamimidothioate

methyl N-cyano-N'-[2-(trifluoromethylsulfanyl)ethyl]carbamimidothioate (PubChem CID 106428736) has the molecular formula C6H8F3N3S2 and a molecular weight of 243.28 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-(trifluoromethylsulfanyl)ethyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-(trifluoromethylsulfanyl)ethyl]carbamimidothioate
PubChem CID106428736
Molecular FormulaC6H8F3N3S2
Molecular Weight243.28 g/mol
Exact Mass243.01
IUPAC Namemethyl N-cyano-N'-[2-(trifluoromethylsulfanyl)ethyl]carbamimidothioate
SMILESCS/C(=N\CCSC(F)(F)F)NC#N
InChIInChI=1S/C6H8F3N3S2/c1-13-5(12-4-10)11-2-3-14-6(7,8)9/h2-3H2,1H3,(H,11,12)
InChIKeyHQZDKOPNDMMVTO-UHFFFAOYSA-N
XLogP2.03
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-cyano-N'-[2-(trifluoromethylsulfanyl)ethyl]carbamimidothioate with MolForge

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Related Compounds

methyl N-cyano-N'-(2,2,2-trifluoroethyl)carbamimidothioate
CID 14699822
N-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 20502488
2,2,2-trifluoroethyl N'-ethylcarbamimidothioate
CID 134202268
2,2,2-trifluoroethyl N-ethyl-N'-methylcarbamimidothioate
CID 134202270
methyl N-cyano-N'-(3,3,3-trifluoropropyl)carbamimidothioate
CID 80489079
methyl N-cyano-N'-(2,2-difluoroethyl)carbamimidothioate
CID 115407160
methyl N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidothioate
CID 115519697
n'-Cyano-n-(2,2-difluoropropyl)(methylsulfanyl)methanimidamide
CID 164645494
methyl N-cyano-N'-(2-methylsulfanylethyl)carbamimidothioate
CID 2805481
methyl N-cyano-N'-(3-methylsulfanylpropyl)carbamimidothioate
CID 80489019
methyl N-cyano-N'-(2-methylsulfanylpropyl)carbamimidothioate
CID 104861451
ethyl N-cyano-N'-ethylcarbamimidothioate
CID 130737586

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[2-(trifluoromethylsulfanyl)ethyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-(trifluoromethylsulfanyl)ethyl]carbamimidothioate (CID 106428736) is methyl N-cyano-N'-[2-(trifluoromethylsulfanyl)ethyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-(trifluoromethylsulfanyl)ethyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-(trifluoromethylsulfanyl)ethyl]carbamimidothioate is CS/C(=N\CCSC(F)(F)F)NC#N.
What is the InChIKey of methyl N-cyano-N'-[2-(trifluoromethylsulfanyl)ethyl]carbamimidothioate?
The InChIKey is HQZDKOPNDMMVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3S2/c1-13-5(12-4-10)11-2-3-14-6(7,8)9/h2-3H2,1H3,(H,11,12).
What are the key properties of methyl N-cyano-N'-[2-(trifluoromethylsulfanyl)ethyl]carbamimidothioate?
methyl N-cyano-N'-[2-(trifluoromethylsulfanyl)ethyl]carbamimidothioate has a molecular weight of 243.28 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[2-(trifluoromethylsulfanyl)ethyl]carbamimidothioate is sourced from PubChem (CID 106428736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).