1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

C17H21F3N4OS — CID 111599690

IUPAC1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCC(C)(C)c1nc(CN/C(N)=N/Cc2ccc(OC(F)(F)F)cc2)cs1
InChIInChI=1S/C17H21F3N4OS/c1-16(2,3)14-24-12(10-26-14)9-23-15(21)22-8-11-4-6-13(7-5-11)25-17(18,19)20/h4-7,10H,8-9H2,1-3H3,(H3,21,22,23)
InChIKeyHVLALEDMVHRWQN-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.94
Rot. Bonds5

About 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111599690) has the molecular formula C17H21F3N4OS and a molecular weight of 386.44 g/mol. Its IUPAC name is 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111599690
Molecular FormulaC17H21F3N4OS
Molecular Weight386.44 g/mol
Exact Mass386.14
IUPAC Name1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCC(C)(C)c1nc(CN/C(N)=N/Cc2ccc(OC(F)(F)F)cc2)cs1
InChIInChI=1S/C17H21F3N4OS/c1-16(2,3)14-24-12(10-26-14)9-23-15(21)22-8-11-4-6-13(7-5-11)25-17(18,19)20/h4-7,10H,8-9H2,1-3H3,(H3,21,22,23)
InChIKeyHVLALEDMVHRWQN-UHFFFAOYSA-N
XLogP3.94
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.94
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

2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599906
1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599459
1-(2-methoxy-2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111814717
1-[(4-bromothiophen-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599137
1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111813942
1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599317
1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111600158
1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597968
N-tert-butyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111597828
N-tert-butyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111597827
1-[(5-phenyl-1,3-oxazol-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599149

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111599690) is 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is CC(C)(C)c1nc(CN/C(N)=N/Cc2ccc(OC(F)(F)F)cc2)cs1.
What is the InChIKey of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is HVLALEDMVHRWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4OS/c1-16(2,3)14-24-12(10-26-14)9-23-15(21)22-8-11-4-6-13(7-5-11)25-17(18,19)20/h4-7,10H,8-9H2,1-3H3,(H3,21,22,23).
What are the key properties of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 386.44 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111599690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).