iodomethane;4-(1-methylpyridin-1-ium-3-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodide

C32H26F6I2N6S2 — CID 161467452

IUPACiodomethane;4-(1-methylpyridin-1-ium-3-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodide
SMILESCI.C[n+]1cccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c1.FC(F)(F)c1cccc(Nc2nc(-c3cccnc3)cs2)c1.[I-]
InChIInChI=1S/C16H13F3N3S.C15H10F3N3S.CH3I.HI/c1-22-7-3-4-11(9-22)14-10-23-15(21-14)20-13-6-2-5-12(8-13)16(17,18)19;16-15(17,18)11-4-1-5-12(7-11)20-14-21-13(9-22-14)10-3-2-6-19-8-10;1-2;/h2-10H,1H3,(H,20,21);1-9H,(H,20,21);1H3;1H/q+1;;;/p-1
InChIKeyDOBADWRFONMADX-UHFFFAOYSA-M
MW926.53 g/mol
LogP7.42
Rot. Bonds6

About iodomethane;4-(1-methylpyridin-1-ium-3-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodide

iodomethane;4-(1-methylpyridin-1-ium-3-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodide (PubChem CID 161467452) has the molecular formula C32H26F6I2N6S2 and a molecular weight of 926.53 g/mol. Its IUPAC name is iodomethane;4-(1-methylpyridin-1-ium-3-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodide.

Molecular Properties

Compound Nameiodomethane;4-(1-methylpyridin-1-ium-3-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodide
PubChem CID161467452
Molecular FormulaC32H26F6I2N6S2
Molecular Weight926.53 g/mol
Exact Mass925.97
IUPAC Nameiodomethane;4-(1-methylpyridin-1-ium-3-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodide
SMILESCI.C[n+]1cccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c1.FC(F)(F)c1cccc(Nc2nc(-c3cccnc3)cs2)c1.[I-]
InChIInChI=1S/C16H13F3N3S.C15H10F3N3S.CH3I.HI/c1-22-7-3-4-11(9-22)14-10-23-15(21-14)20-13-6-2-5-12(8-13)16(17,18)19;16-15(17,18)11-4-1-5-12(7-11)20-14-21-13(9-22-14)10-3-2-6-19-8-10;1-2;/h2-10H,1H3,(H,20,21);1-9H,(H,20,21);1H3;1H/q+1;;;/p-1
InChIKeyDOBADWRFONMADX-UHFFFAOYSA-M
XLogP7.42
TPSA66.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.53
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Stf-62247
CID 704473
N,N-diethyl-N'-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,4-diamine
CID 1502838
4-N,4-N-dimethyl-1-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,4-diamine
CID 704601
N-[[(1R,5S)-3-[(3,5-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-amine
CID 49862400
4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 2573156
4-[4-[2-(dimethylamino)-4-pyridinyl]phenyl]-N-(6-methyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 89423193
N,N-dimethyl-5-(4-{2-[(6-methylpyridin-2-yl)amino]-1,3-thiazol-4-yl}phenyl)pyridin-2-amine
CID 89423213
N-pyridin-4-yl-4-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]-1,3-thiazol-2-amine;hydrobromide
CID 44533896
N-[[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-amine
CID 49862339
N-[[(1S,5R)-3-(1-phenylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-amine
CID 49862401
N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-4-methyl-1,3-thiazol-2-amine
CID 155569467
4-pyridin-4-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 972969

Frequently Asked Questions

What is the IUPAC name of iodomethane;4-(1-methylpyridin-1-ium-3-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodide?
The IUPAC name of iodomethane;4-(1-methylpyridin-1-ium-3-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodide (CID 161467452) is iodomethane;4-(1-methylpyridin-1-ium-3-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodide.
What is the SMILES notation for iodomethane;4-(1-methylpyridin-1-ium-3-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodide?
The canonical SMILES for iodomethane;4-(1-methylpyridin-1-ium-3-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodide is CI.C[n+]1cccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c1.FC(F)(F)c1cccc(Nc2nc(-c3cccnc3)cs2)c1.[I-].
What is the InChIKey of iodomethane;4-(1-methylpyridin-1-ium-3-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodide?
The InChIKey is DOBADWRFONMADX-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13F3N3S.C15H10F3N3S.CH3I.HI/c1-22-7-3-4-11(9-22)14-10-23-15(21-14)20-13-6-2-5-12(8-13)16(17,18)19;16-15(17,18)11-4-1-5-12(7-11)20-14-21-13(9-22-14)10-3-2-6-19-8-10;1-2;/h2-10H,1H3,(H,20,21);1-9H,(H,20,21);1H3;1H/q+1;;;/p-1.
What are the key properties of iodomethane;4-(1-methylpyridin-1-ium-3-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodide?
iodomethane;4-(1-methylpyridin-1-ium-3-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodide has a molecular weight of 926.53 g/mol, XLogP of 7.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethane;4-(1-methylpyridin-1-ium-3-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodide is sourced from PubChem (CID 161467452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).