N,3-dimethyl-N-prop-2-ynyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine iodide

C13H12F3IN2OS — CID 10387831

IUPACN,3-dimethyl-N-prop-2-ynyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine iodide
SMILESC#CCN(C)c1sc2cc(OC(F)(F)F)ccc2[n+]1C.[I-]
InChIInChI=1S/C13H12F3N2OS.HI/c1-4-7-17(2)12-18(3)10-6-5-9(8-11(10)20-12)19-13(14,15)16;/h1,5-6,8H,7H2,2-3H3;1H/q+1;/p-1
InChIKeyXFTZDLQXANPLPY-UHFFFAOYSA-M
MW428.22 g/mol
LogP-0.30
Rot. Bonds3

About N,3-dimethyl-N-prop-2-ynyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine iodide

N,3-dimethyl-N-prop-2-ynyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine iodide (PubChem CID 10387831) has the molecular formula C13H12F3IN2OS and a molecular weight of 428.22 g/mol. Its IUPAC name is N,3-dimethyl-N-prop-2-ynyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine iodide.

Molecular Properties

Compound NameN,3-dimethyl-N-prop-2-ynyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine iodide
PubChem CID10387831
Molecular FormulaC13H12F3IN2OS
Molecular Weight428.22 g/mol
Exact Mass427.97
IUPAC NameN,3-dimethyl-N-prop-2-ynyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine iodide
SMILESC#CCN(C)c1sc2cc(OC(F)(F)F)ccc2[n+]1C.[I-]
InChIInChI=1S/C13H12F3N2OS.HI/c1-4-7-17(2)12-18(3)10-6-5-9(8-11(10)20-12)19-13(14,15)16;/h1,5-6,8H,7H2,2-3H3;1H/q+1;/p-1
InChIKeyXFTZDLQXANPLPY-UHFFFAOYSA-M
XLogP-0.30
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.22
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine
CID 10661835
CID 149315217
CID 149315217
N-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methyl]prop-2-yn-1-amine
CID 56960296
N-prop-2-ynyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 87520664
6-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide
CID 15374646
2-fluoro-N,N-dimethyl-4-(trifluoromethoxy)aniline
CID 118847370
N-[2-(dimethylamino)ethyl]-3-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide
CID 90602387
2-(trifluoromethoxy)triphenylene
CID 154001040
N-methyl-5-(trifluoromethoxy)-1-benzothiophen-2-amine
CID 166850415
2-fluoro-N,N-dimethyl-5-(trifluoromethoxy)aniline
CID 118824858
1-methyl-7-(trifluoromethoxy)naphthalene
CID 118830496
2-(4-prop-2-ynylpiperazin-1-yl)-6-(trifluoromethoxy)-1,3-benzothiazole;hydrochloride
CID 56960298

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-N-prop-2-ynyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine iodide?
The IUPAC name of N,3-dimethyl-N-prop-2-ynyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine iodide (CID 10387831) is N,3-dimethyl-N-prop-2-ynyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine iodide.
What is the SMILES notation for N,3-dimethyl-N-prop-2-ynyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine iodide?
The canonical SMILES for N,3-dimethyl-N-prop-2-ynyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine iodide is C#CCN(C)c1sc2cc(OC(F)(F)F)ccc2[n+]1C.[I-].
What is the InChIKey of N,3-dimethyl-N-prop-2-ynyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine iodide?
The InChIKey is XFTZDLQXANPLPY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12F3N2OS.HI/c1-4-7-17(2)12-18(3)10-6-5-9(8-11(10)20-12)19-13(14,15)16;/h1,5-6,8H,7H2,2-3H3;1H/q+1;/p-1.
What are the key properties of N,3-dimethyl-N-prop-2-ynyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine iodide?
N,3-dimethyl-N-prop-2-ynyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine iodide has a molecular weight of 428.22 g/mol, XLogP of -0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-N-prop-2-ynyl-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium-2-amine iodide is sourced from PubChem (CID 10387831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).