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

C16H19F3N4OS — CID 111600158

IUPAC1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCc1csc(CCCN/C(N)=N/Cc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C16H19F3N4OS/c1-11-10-25-14(23-11)3-2-8-21-15(20)22-9-12-4-6-13(7-5-12)24-16(17,18)19/h4-7,10H,2-3,8-9H2,1H3,(H3,20,21,22)
InChIKeyZGDMJLCVZUBJFQ-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.39
Rot. Bonds7

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

1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111600158) has the molecular formula C16H19F3N4OS and a molecular weight of 372.42 g/mol. Its IUPAC name is 1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111600158
Molecular FormulaC16H19F3N4OS
Molecular Weight372.42 g/mol
Exact Mass372.12
IUPAC Name1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCc1csc(CCCN/C(N)=N/Cc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C16H19F3N4OS/c1-11-10-25-14(23-11)3-2-8-21-15(20)22-9-12-4-6-13(7-5-12)24-16(17,18)19/h4-7,10H,2-3,8-9H2,1H3,(H3,20,21,22)
InChIKeyZGDMJLCVZUBJFQ-UHFFFAOYSA-N
XLogP3.39
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599906
2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111098831
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599690
1-(3-phenoxypropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597912
1-[2-(3,5-difluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599888
2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480
1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599059
2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111599144
1-(2-methoxy-2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111814717
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599056
1-(2-tert-butylsulfinylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111811493
2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-octylguanidine
CID 111097861

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111600158) is 1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is Cc1csc(CCCN/C(N)=N/Cc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is ZGDMJLCVZUBJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4OS/c1-11-10-25-14(23-11)3-2-8-21-15(20)22-9-12-4-6-13(7-5-12)24-16(17,18)19/h4-7,10H,2-3,8-9H2,1H3,(H3,20,21,22).
What are the key properties of 1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 372.42 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111600158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).