2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-N-propylacetamide;hydroiodide

C12H19F3IN5OS — CID 111617083

IUPAC2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-N-propylacetamide;hydroiodide
SMILESCCCNC(=O)CN/C(=N\C)NCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C12H18F3N5OS.HI/c1-3-4-17-9(21)5-18-11(16-2)19-6-10-20-8(7-22-10)12(13,14)15;/h7H,3-6H2,1-2H3,(H,17,21)(H2,16,18,19);1H
InChIKeyTXTOLERZCAEUNO-UHFFFAOYSA-N
MW465.28 g/mol
LogP1.97
Rot. Bonds6

About 2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-N-propylacetamide;hydroiodide

2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-N-propylacetamide;hydroiodide (PubChem CID 111617083) has the molecular formula C12H19F3IN5OS and a molecular weight of 465.28 g/mol. Its IUPAC name is 2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-N-propylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-N-propylacetamide;hydroiodide
PubChem CID111617083
Molecular FormulaC12H19F3IN5OS
Molecular Weight465.28 g/mol
Exact Mass465.03
IUPAC Name2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-N-propylacetamide;hydroiodide
SMILESCCCNC(=O)CN/C(=N\C)NCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C12H18F3N5OS.HI/c1-3-4-17-9(21)5-18-11(16-2)19-6-10-20-8(7-22-10)12(13,14)15;/h7H,3-6H2,1-2H3,(H,17,21)(H2,16,18,19);1H
InChIKeyTXTOLERZCAEUNO-UHFFFAOYSA-N
XLogP1.97
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.28
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-N-propylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-N-propylacetamide;hydroiodide (CID 111617083) is 2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-N-propylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-N-propylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-N-propylacetamide;hydroiodide is CCCNC(=O)CN/C(=N\C)NCc1nc(C(F)(F)F)cs1.I.
What is the InChIKey of 2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-N-propylacetamide;hydroiodide?
The InChIKey is TXTOLERZCAEUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5OS.HI/c1-3-4-17-9(21)5-18-11(16-2)19-6-10-20-8(7-22-10)12(13,14)15;/h7H,3-6H2,1-2H3,(H,17,21)(H2,16,18,19);1H.
What are the key properties of 2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-N-propylacetamide;hydroiodide?
2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-N-propylacetamide;hydroiodide has a molecular weight of 465.28 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-N-propylacetamide;hydroiodide is sourced from PubChem (CID 111617083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).