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

C12H18F3N5OS — CID 111617084

IUPAC2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CN/C(=N\C)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C12H18F3N5OS/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)
InChIKeyLCSCUMFJPNYUSN-UHFFFAOYSA-N
MW337.37 g/mol
LogP1.35
Rot. Bonds6

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

2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-N-propylacetamide (PubChem CID 111617084) has the molecular formula C12H18F3N5OS and a molecular weight of 337.37 g/mol. Its IUPAC name is 2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-N-propylacetamide.

Molecular Properties

Compound Name2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-N-propylacetamide
PubChem CID111617084
Molecular FormulaC12H18F3N5OS
Molecular Weight337.37 g/mol
Exact Mass337.12
IUPAC Name2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CN/C(=N\C)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C12H18F3N5OS/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)
InChIKeyLCSCUMFJPNYUSN-UHFFFAOYSA-N
XLogP1.35
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.35
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'}

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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?
The IUPAC name of 2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-N-propylacetamide (CID 111617084) is 2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-N-propylacetamide.
What is the SMILES notation for 2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-N-propylacetamide?
The canonical SMILES for 2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-N-propylacetamide is CCCNC(=O)CN/C(=N\C)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-N-propylacetamide?
The InChIKey is LCSCUMFJPNYUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5OS/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).
What are the key properties of 2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-N-propylacetamide?
2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-N-propylacetamide has a molecular weight of 337.37 g/mol, XLogP of 1.35, 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 is sourced from PubChem (CID 111617084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).