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

C15H15Cl2F3N4S — CID 111615740

IUPAC1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(/NCCc1cc(Cl)cc(Cl)c1)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C15H15Cl2F3N4S/c1-21-14(22-3-2-9-4-10(16)6-11(17)5-9)23-7-13-24-12(8-25-13)15(18,19)20/h4-6,8H,2-3,7H2,1H3,(H2,21,22,23)
InChIKeyCDKQWHHZZUNFHE-UHFFFAOYSA-N
MW411.28 g/mol
LogP4.38
Rot. Bonds5

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

1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111615740) has the molecular formula C15H15Cl2F3N4S and a molecular weight of 411.28 g/mol. Its IUPAC name is 1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111615740
Molecular FormulaC15H15Cl2F3N4S
Molecular Weight411.28 g/mol
Exact Mass410.03
IUPAC Name1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(/NCCc1cc(Cl)cc(Cl)c1)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C15H15Cl2F3N4S/c1-21-14(22-3-2-9-4-10(16)6-11(17)5-9)23-7-13-24-12(8-25-13)15(18,19)20/h4-6,8H,2-3,7H2,1H3,(H2,21,22,23)
InChIKeyCDKQWHHZZUNFHE-UHFFFAOYSA-N
XLogP4.38
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-1-(2-phenylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616614
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617408
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688953
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617398
1-butyl-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615403
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616554
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689288
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616292
2-methyl-1-[(3-methylphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688223
2-methyl-1-[2-(1-phenylpyrazol-4-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615460
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615938
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688630

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111615740) is 1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is C/N=C(/NCCc1cc(Cl)cc(Cl)c1)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is CDKQWHHZZUNFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2F3N4S/c1-21-14(22-3-2-9-4-10(16)6-11(17)5-9)23-7-13-24-12(8-25-13)15(18,19)20/h4-6,8H,2-3,7H2,1H3,(H2,21,22,23).
What are the key properties of 1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 411.28 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111615740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).