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

C15H17F3N4OS — CID 111802592

IUPAC2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCC(C)c1nc(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)cs1
InChIInChI=1S/C15H17F3N4OS/c1-9(2)13-21-11(8-24-13)7-20-14(19)22-10-3-5-12(6-4-10)23-15(16,17)18/h3-6,8-9H,7H2,1-2H3,(H3,19,20,22)
InChIKeyOJDNJYHNMJCVAS-UHFFFAOYSA-N
MW358.39 g/mol
LogP4.09
Rot. Bonds5

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

2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 111802592) has the molecular formula C15H17F3N4OS and a molecular weight of 358.39 g/mol. Its IUPAC name is 2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID111802592
Molecular FormulaC15H17F3N4OS
Molecular Weight358.39 g/mol
Exact Mass358.11
IUPAC Name2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCC(C)c1nc(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)cs1
InChIInChI=1S/C15H17F3N4OS/c1-9(2)13-21-11(8-24-13)7-20-14(19)22-10-3-5-12(6-4-10)23-15(16,17)18/h3-6,8-9H,7H2,1-2H3,(H3,19,20,22)
InChIKeyOJDNJYHNMJCVAS-UHFFFAOYSA-N
XLogP4.09
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.09
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'}

Analyze 2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dimethylphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111802553
2-[2-(1,3-thiazol-2-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 110032784
2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
1-(2-methoxyphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111802603
1-(2-methylpropyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
CID 111802574
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111040462
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111040461
2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111038312
2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111078091
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599906
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111055971
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599690

Frequently Asked Questions

What is the IUPAC name of 2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 111802592) is 2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is CC(C)c1nc(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)cs1.
What is the InChIKey of 2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is OJDNJYHNMJCVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4OS/c1-9(2)13-21-11(8-24-13)7-20-14(19)22-10-3-5-12(6-4-10)23-15(16,17)18/h3-6,8-9H,7H2,1-2H3,(H3,19,20,22).
What are the key properties of 2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 358.39 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 111802592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).