2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

C20H28F3IN6S — CID 111615141

IUPAC2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)NCC(C)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C20H27F3N6S.HI/c1-15(28-8-10-29(11-9-28)16-6-4-3-5-7-16)12-25-19(24-2)26-13-18-27-17(14-30-18)20(21,22)23;/h3-7,14-15H,8-13H2,1-2H3,(H2,24,25,26);1H
InChIKeyAVGHIDAIKRTMKD-UHFFFAOYSA-N
MW568.45 g/mol
LogP3.66
Rot. Bonds6

About 2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111615141) has the molecular formula C20H28F3IN6S and a molecular weight of 568.45 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID111615141
Molecular FormulaC20H28F3IN6S
Molecular Weight568.45 g/mol
Exact Mass568.11
IUPAC Name2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)NCC(C)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C20H27F3N6S.HI/c1-15(28-8-10-29(11-9-28)16-6-4-3-5-7-16)12-25-19(24-2)26-13-18-27-17(14-30-18)20(21,22)23;/h3-7,14-15H,8-13H2,1-2H3,(H2,24,25,26);1H
InChIKeyAVGHIDAIKRTMKD-UHFFFAOYSA-N
XLogP3.66
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.45
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methyl-1-(2-morpholin-4-yl-2-phenylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617917
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615776
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689305
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 109408117
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617836
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-(diethylamino)-2-phenylethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615440
1-(cyclopropylmethyl)-2-methyl-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111870093
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615262
2-methyl-1-(2-phenylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616614
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617592
2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111618073

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111615141) is 2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is C/N=C(\NCc1nc(C(F)(F)F)cs1)NCC(C)N1CCN(c2ccccc2)CC1.I.
What is the InChIKey of 2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is AVGHIDAIKRTMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N6S.HI/c1-15(28-8-10-29(11-9-28)16-6-4-3-5-7-16)12-25-19(24-2)26-13-18-27-17(14-30-18)20(21,22)23;/h3-7,14-15H,8-13H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 568.45 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111615141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).