1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

C17H30F3N5S — CID 111616208

IUPAC1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCN(CC)C(CN/C(=N\C)NCc1nc(C(F)(F)F)cs1)CC(C)C
InChIInChI=1S/C17H30F3N5S/c1-6-25(7-2)13(8-12(3)4)9-22-16(21-5)23-10-15-24-14(11-26-15)17(18,19)20/h11-13H,6-10H2,1-5H3,(H2,21,22,23)
InChIKeyDXEOSGSFZSASTH-UHFFFAOYSA-N
MW393.52 g/mol
LogP3.58
Rot. Bonds9

About 1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111616208) has the molecular formula C17H30F3N5S and a molecular weight of 393.52 g/mol. Its IUPAC name is 1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111616208
Molecular FormulaC17H30F3N5S
Molecular Weight393.52 g/mol
Exact Mass393.22
IUPAC Name1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCN(CC)C(CN/C(=N\C)NCc1nc(C(F)(F)F)cs1)CC(C)C
InChIInChI=1S/C17H30F3N5S/c1-6-25(7-2)13(8-12(3)4)9-22-16(21-5)23-10-15-24-14(11-26-15)17(18,19)20/h11-13H,6-10H2,1-5H3,(H2,21,22,23)
InChIKeyDXEOSGSFZSASTH-UHFFFAOYSA-N
XLogP3.58
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.58
H-Bond Donors ≤ 52
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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Related Compounds

1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615440
1-butyl-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615403
2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 119141291
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111791136
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617258
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617770
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617592
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111985832
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 109408117
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617870
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617469
1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617511

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111616208) is 1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is CCN(CC)C(CN/C(=N\C)NCc1nc(C(F)(F)F)cs1)CC(C)C.
What is the InChIKey of 1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is DXEOSGSFZSASTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3N5S/c1-6-25(7-2)13(8-12(3)4)9-22-16(21-5)23-10-15-24-14(11-26-15)17(18,19)20/h11-13H,6-10H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 393.52 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111616208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).