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

C8H12F3N3S — CID 103364950

IUPAC4-methyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine
SMILESCc1c(N)nsc1NCCCC(F)(F)F
InChIInChI=1S/C8H12F3N3S/c1-5-6(12)14-15-7(5)13-4-2-3-8(9,10)11/h13H,2-4H2,1H3,(H2,12,14)
InChIKeyLOJRIEDOTGZLIF-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.79
Rot. Bonds4

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

4-methyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine (PubChem CID 103364950) has the molecular formula C8H12F3N3S and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-methyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-methyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine
PubChem CID103364950
Molecular FormulaC8H12F3N3S
Molecular Weight239.27 g/mol
Exact Mass239.07
IUPAC Name4-methyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine
SMILESCc1c(N)nsc1NCCCC(F)(F)F
InChIInChI=1S/C8H12F3N3S/c1-5-6(12)14-15-7(5)13-4-2-3-8(9,10)11/h13H,2-4H2,1H3,(H2,12,14)
InChIKeyLOJRIEDOTGZLIF-UHFFFAOYSA-N
XLogP2.79
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Amino-5-(ethylamino)-1,2-thiazole-4-carbonitrile
CID 14171363
3-Amino-5-(butylamino)-1,2-thiazole-4-carbonitrile
CID 14171366
5-N,4-dimethyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
CID 103360596
4-methyl-5-N-propan-2-yl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
CID 103360697
5-N-ethyl-4-methyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
CID 103360706
4-methyl-5-N-propyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
CID 103360727
4-methylsulfanyl-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine
CID 103361142
4-methyl-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine
CID 103361148
4-methyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine
CID 103361718
4-Methyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-thiazol-3-amine
CID 103362746
5-N,4-dimethyl-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine
CID 103363222
4-Methyl-5-[4-(trifluoromethyl)piperidin-1-yl]-1,2-thiazol-3-amine
CID 103363234

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-methyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine (CID 103364950) is 4-methyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-methyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-methyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine is Cc1c(N)nsc1NCCCC(F)(F)F.
What is the InChIKey of 4-methyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine?
The InChIKey is LOJRIEDOTGZLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3S/c1-5-6(12)14-15-7(5)13-4-2-3-8(9,10)11/h13H,2-4H2,1H3,(H2,12,14).
What are the key properties of 4-methyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine?
4-methyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine has a molecular weight of 239.27 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103364950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).