4-methylsulfanyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine

C7H10F3N3S3 — CID 106434256

IUPAC4-methylsulfanyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine
SMILESCSc1c(N)nsc1NCCSC(F)(F)F
InChIInChI=1S/C7H10F3N3S3/c1-14-4-5(11)13-16-6(4)12-2-3-15-7(8,9)10/h12H,2-3H2,1H3,(H2,11,13)
InChIKeyNWHBDPARVPUJPD-UHFFFAOYSA-N
MW289.37 g/mol
LogP3.11
Rot. Bonds5

About 4-methylsulfanyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine

4-methylsulfanyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine (PubChem CID 106434256) has the molecular formula C7H10F3N3S3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 4-methylsulfanyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-methylsulfanyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine
PubChem CID106434256
Molecular FormulaC7H10F3N3S3
Molecular Weight289.37 g/mol
Exact Mass289.00
IUPAC Name4-methylsulfanyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine
SMILESCSc1c(N)nsc1NCCSC(F)(F)F
InChIInChI=1S/C7H10F3N3S3/c1-14-4-5(11)13-16-6(4)12-2-3-15-7(8,9)10/h12H,2-3H2,1H3,(H2,11,13)
InChIKeyNWHBDPARVPUJPD-UHFFFAOYSA-N
XLogP3.11
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-methylsulfanyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine (CID 106434256) is 4-methylsulfanyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-methylsulfanyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-methylsulfanyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine is CSc1c(N)nsc1NCCSC(F)(F)F.
What is the InChIKey of 4-methylsulfanyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine?
The InChIKey is NWHBDPARVPUJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3S3/c1-14-4-5(11)13-16-6(4)12-2-3-15-7(8,9)10/h12H,2-3H2,1H3,(H2,11,13).
What are the key properties of 4-methylsulfanyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine?
4-methylsulfanyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine has a molecular weight of 289.37 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 106434256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).