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

C17H19F3IN5S3 — CID 111616869

IUPAC2-methyl-1-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(-c2csc(C)n2)s1)NCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C17H18F3N5S3.HI/c1-10-24-12(8-26-10)13-4-3-11(28-13)5-6-22-16(21-2)23-7-15-25-14(9-27-15)17(18,19)20;/h3-4,8-9H,5-7H2,1-2H3,(H2,21,22,23);1H
InChIKeyJHBRHXDYNQOIHK-UHFFFAOYSA-N
MW573.47 g/mol
LogP5.18
Rot. Bonds6

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

2-methyl-1-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111616869) has the molecular formula C17H19F3IN5S3 and a molecular weight of 573.47 g/mol. Its IUPAC name is 2-methyl-1-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID111616869
Molecular FormulaC17H19F3IN5S3
Molecular Weight573.47 g/mol
Exact Mass572.98
IUPAC Name2-methyl-1-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(-c2csc(C)n2)s1)NCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C17H18F3N5S3.HI/c1-10-24-12(8-26-10)13-4-3-11(28-13)5-6-22-16(21-2)23-7-15-25-14(9-27-15)17(18,19)20;/h3-4,8-9H,5-7H2,1-2H3,(H2,21,22,23);1H
InChIKeyJHBRHXDYNQOIHK-UHFFFAOYSA-N
XLogP5.18
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.47
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-2-methyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine
CID 110966972
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide
CID 111594513
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689784
2-methyl-1-(2-phenylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616614
tert-butyl N-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883812
2-methyl-1-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708090
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615613
1-butyl-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615403
2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616774
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617398
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide
CID 111878462
1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615740

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111616869) is 2-methyl-1-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(-c2csc(C)n2)s1)NCc1nc(C(F)(F)F)cs1.I.
What is the InChIKey of 2-methyl-1-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is JHBRHXDYNQOIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5S3.HI/c1-10-24-12(8-26-10)13-4-3-11(28-13)5-6-22-16(21-2)23-7-15-25-14(9-27-15)17(18,19)20;/h3-4,8-9H,5-7H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
2-methyl-1-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 573.47 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111616869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).