1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

C16H28F3N5S — CID 111791136

IUPAC1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C16H28F3N5S/c1-5-24(6-2)9-7-8-12(3)22-15(20-4)21-10-14-23-13(11-25-14)16(17,18)19/h11-12H,5-10H2,1-4H3,(H2,20,21,22)
InChIKeyUIFARBJKECZMKK-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.34
Rot. Bonds9

About 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111791136) has the molecular formula C16H28F3N5S and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111791136
Molecular FormulaC16H28F3N5S
Molecular Weight379.50 g/mol
Exact Mass379.20
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C16H28F3N5S/c1-5-24(6-2)9-7-8-12(3)22-15(20-4)21-10-14-23-13(11-25-14)16(17,18)19/h11-12H,5-10H2,1-4H3,(H2,20,21,22)
InChIKeyUIFARBJKECZMKK-UHFFFAOYSA-N
XLogP3.34
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.34
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-butyl-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615403
1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616208
1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615179
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-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 110998555
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615440
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 110998601
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617770
1-[(5-bromothiophen-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110999365
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111985832
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111000219
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 110997657

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111791136) is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is CCN(CC)CCCC(C)N/C(=N\C)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is UIFARBJKECZMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3N5S/c1-5-24(6-2)9-7-8-12(3)22-15(20-4)21-10-14-23-13(11-25-14)16(17,18)19/h11-12H,5-10H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 379.50 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111791136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).