2-(trifluoromethylsulfanyl)ethyl N-(diaminomethylidene)carbamimidothioate

C5H9F3N4S2 — CID 104891387

IUPAC2-(trifluoromethylsulfanyl)ethyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCCSC(F)(F)F
InChIInChI=1S/C5H9F3N4S2/c6-5(7,8)14-2-1-13-4(11)12-3(9)10/h1-2H2,(H5,9,10,11,12)
InChIKeyRDYMXZYHHUTSBS-UHFFFAOYSA-N
MW246.28 g/mol
LogP1.18
Rot. Bonds3

About 2-(trifluoromethylsulfanyl)ethyl N-(diaminomethylidene)carbamimidothioate

2-(trifluoromethylsulfanyl)ethyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 104891387) has the molecular formula C5H9F3N4S2 and a molecular weight of 246.28 g/mol. Its IUPAC name is 2-(trifluoromethylsulfanyl)ethyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name2-(trifluoromethylsulfanyl)ethyl N-(diaminomethylidene)carbamimidothioate
PubChem CID104891387
Molecular FormulaC5H9F3N4S2
Molecular Weight246.28 g/mol
Exact Mass246.02
IUPAC Name2-(trifluoromethylsulfanyl)ethyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCCSC(F)(F)F
InChIInChI=1S/C5H9F3N4S2/c6-5(7,8)14-2-1-13-4(11)12-3(9)10/h1-2H2,(H5,9,10,11,12)
InChIKeyRDYMXZYHHUTSBS-UHFFFAOYSA-N
XLogP1.18
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfanyl)ethyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of 2-(trifluoromethylsulfanyl)ethyl N-(diaminomethylidene)carbamimidothioate (CID 104891387) is 2-(trifluoromethylsulfanyl)ethyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for 2-(trifluoromethylsulfanyl)ethyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for 2-(trifluoromethylsulfanyl)ethyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SCCSC(F)(F)F.
What is the InChIKey of 2-(trifluoromethylsulfanyl)ethyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is RDYMXZYHHUTSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3N4S2/c6-5(7,8)14-2-1-13-4(11)12-3(9)10/h1-2H2,(H5,9,10,11,12).
What are the key properties of 2-(trifluoromethylsulfanyl)ethyl N-(diaminomethylidene)carbamimidothioate?
2-(trifluoromethylsulfanyl)ethyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 246.28 g/mol, XLogP of 1.18, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfanyl)ethyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 104891387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).