2-methyl-5-N-(4,4,4-trifluorobutyl)-1,3-benzothiazole-5,6-diamine

C12H14F3N3S — CID 115515261

IUPAC2-methyl-5-N-(4,4,4-trifluorobutyl)-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(NCCCC(F)(F)F)c(N)cc2s1
InChIInChI=1S/C12H14F3N3S/c1-7-18-10-6-9(8(16)5-11(10)19-7)17-4-2-3-12(13,14)15/h5-6,17H,2-4,16H2,1H3
InChIKeyJJDGUNFWODZPIN-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.94
Rot. Bonds4

About 2-methyl-5-N-(4,4,4-trifluorobutyl)-1,3-benzothiazole-5,6-diamine

2-methyl-5-N-(4,4,4-trifluorobutyl)-1,3-benzothiazole-5,6-diamine (PubChem CID 115515261) has the molecular formula C12H14F3N3S and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-methyl-5-N-(4,4,4-trifluorobutyl)-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name2-methyl-5-N-(4,4,4-trifluorobutyl)-1,3-benzothiazole-5,6-diamine
PubChem CID115515261
Molecular FormulaC12H14F3N3S
Molecular Weight289.33 g/mol
Exact Mass289.09
IUPAC Name2-methyl-5-N-(4,4,4-trifluorobutyl)-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(NCCCC(F)(F)F)c(N)cc2s1
InChIInChI=1S/C12H14F3N3S/c1-7-18-10-6-9(8(16)5-11(10)19-7)17-4-2-3-12(13,14)15/h5-6,17H,2-4,16H2,1H3
InChIKeyJJDGUNFWODZPIN-UHFFFAOYSA-N
XLogP3.94
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-5-N-(4,4,4-trifluorobutyl)-1,3-benzothiazole-5,6-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

2-methyl-5-N-(3,3,3-trifluoropropyl)-1,3-benzothiazole-5,6-diamine
CID 63226065
2-methyl-5-N-(4-methylpentyl)-1,3-benzothiazole-5,6-diamine
CID 63002321
5-N-(3-cyclopentylpropyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 106007114
2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-N-methylethanesulfonamide
CID 106333917
2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-N-tert-butylacetamide
CID 115355967
2-methyl-5-N-(2-prop-2-enylsulfanylethyl)-1,3-benzothiazole-5,6-diamine
CID 106425908
2-methyl-5-N-(2-thiophen-2-ylethyl)-1,3-benzothiazole-5,6-diamine
CID 43450475
methyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]acetate
CID 43450468
2-methyl-5-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazole-5,6-diamine
CID 63332779
5-N-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-benzothiazole-5,6-diamine
CID 62538245
5-N-(2-ethylhexyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 107819793
2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450604

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-N-(4,4,4-trifluorobutyl)-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 2-methyl-5-N-(4,4,4-trifluorobutyl)-1,3-benzothiazole-5,6-diamine (CID 115515261) is 2-methyl-5-N-(4,4,4-trifluorobutyl)-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 2-methyl-5-N-(4,4,4-trifluorobutyl)-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 2-methyl-5-N-(4,4,4-trifluorobutyl)-1,3-benzothiazole-5,6-diamine is Cc1nc2cc(NCCCC(F)(F)F)c(N)cc2s1.
What is the InChIKey of 2-methyl-5-N-(4,4,4-trifluorobutyl)-1,3-benzothiazole-5,6-diamine?
The InChIKey is JJDGUNFWODZPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3S/c1-7-18-10-6-9(8(16)5-11(10)19-7)17-4-2-3-12(13,14)15/h5-6,17H,2-4,16H2,1H3.
What are the key properties of 2-methyl-5-N-(4,4,4-trifluorobutyl)-1,3-benzothiazole-5,6-diamine?
2-methyl-5-N-(4,4,4-trifluorobutyl)-1,3-benzothiazole-5,6-diamine has a molecular weight of 289.33 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-N-(4,4,4-trifluorobutyl)-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 115515261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).