4-methylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine

C9H14F3N3O2S2 — CID 103383869

IUPAC4-methylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine
SMILESCS(=O)(=O)c1c(N)nsc1NCCCCC(F)(F)F
InChIInChI=1S/C9H14F3N3O2S2/c1-19(16,17)6-7(13)15-18-8(6)14-5-3-2-4-9(10,11)12/h14H,2-5H2,1H3,(H2,13,15)
InChIKeyINPJJTDTQUIHJA-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.27
Rot. Bonds6

About 4-methylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine

4-methylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine (PubChem CID 103383869) has the molecular formula C9H14F3N3O2S2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 4-methylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-methylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine
PubChem CID103383869
Molecular FormulaC9H14F3N3O2S2
Molecular Weight317.36 g/mol
Exact Mass317.05
IUPAC Name4-methylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine
SMILESCS(=O)(=O)c1c(N)nsc1NCCCCC(F)(F)F
InChIInChI=1S/C9H14F3N3O2S2/c1-19(16,17)6-7(13)15-18-8(6)14-5-3-2-4-9(10,11)12/h14H,2-5H2,1H3,(H2,13,15)
InChIKeyINPJJTDTQUIHJA-UHFFFAOYSA-N
XLogP2.27
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-methylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-cyclopropylsulfonyl-5-N-methyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
CID 103349059
4-cyclopropylsulfonyl-5-N-ethyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
CID 103349076
4-cyclopropylsulfonyl-5-N-propyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
CID 103349080
4-cyclopropylsulfonyl-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine
CID 103349140
4-cyclopropylsulfonyl-5-N-methyl-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine
CID 103349466
4-cyclopropylsulfonyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
CID 103349518
4-cyclopropylsulfonyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine
CID 103349733
4-cyclopropylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine
CID 103349737
4-cyclopropylsulfonyl-5-N-(2,2-difluoroethyl)-5-N-methyl-1,2-thiazole-3,5-diamine
CID 103349847
4-ethylsulfonyl-5-N-methyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
CID 103360591
3-amino-N,N-dimethyl-5-[methyl(2,2,2-trifluoroethyl)amino]-1,2-thiazole-4-sulfonamide
CID 103360593
5-N-methyl-4-propylsulfonyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
CID 103360599

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-methylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine (CID 103383869) is 4-methylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-methylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-methylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine is CS(=O)(=O)c1c(N)nsc1NCCCCC(F)(F)F.
What is the InChIKey of 4-methylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine?
The InChIKey is INPJJTDTQUIHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O2S2/c1-19(16,17)6-7(13)15-18-8(6)14-5-3-2-4-9(10,11)12/h14H,2-5H2,1H3,(H2,13,15).
What are the key properties of 4-methylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine?
4-methylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine has a molecular weight of 317.36 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103383869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).