4-methylsulfanyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine

C8H12F3N3S2 — CID 103364944

IUPAC4-methylsulfanyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine
SMILESCSc1c(N)nsc1NCCCC(F)(F)F
InChIInChI=1S/C8H12F3N3S2/c1-15-5-6(12)14-16-7(5)13-4-2-3-8(9,10)11/h13H,2-4H2,1H3,(H2,12,14)
InChIKeyGXNFQVFZDWHBRC-UHFFFAOYSA-N
MW271.33 g/mol
LogP3.20
Rot. Bonds5

About 4-methylsulfanyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine

4-methylsulfanyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine (PubChem CID 103364944) has the molecular formula C8H12F3N3S2 and a molecular weight of 271.33 g/mol. Its IUPAC name is 4-methylsulfanyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-methylsulfanyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine
PubChem CID103364944
Molecular FormulaC8H12F3N3S2
Molecular Weight271.33 g/mol
Exact Mass271.04
IUPAC Name4-methylsulfanyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine
SMILESCSc1c(N)nsc1NCCCC(F)(F)F
InChIInChI=1S/C8H12F3N3S2/c1-15-5-6(12)14-16-7(5)13-4-2-3-8(9,10)11/h13H,2-4H2,1H3,(H2,12,14)
InChIKeyGXNFQVFZDWHBRC-UHFFFAOYSA-N
XLogP3.20
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-methylsulfanyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine (CID 103364944) is 4-methylsulfanyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-methylsulfanyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-methylsulfanyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine is CSc1c(N)nsc1NCCCC(F)(F)F.
What is the InChIKey of 4-methylsulfanyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine?
The InChIKey is GXNFQVFZDWHBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3S2/c1-15-5-6(12)14-16-7(5)13-4-2-3-8(9,10)11/h13H,2-4H2,1H3,(H2,12,14).
What are the key properties of 4-methylsulfanyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine?
4-methylsulfanyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine has a molecular weight of 271.33 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103364944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).