1-(2,2-diphenylethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide

C22H27IN4S — CID 111516890

IUPAC1-(2,2-diphenylethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCc1cnc(CN/C(=N\C)NCC(c2ccccc2)c2ccccc2)s1.I
InChIInChI=1S/C22H26N4S.HI/c1-3-19-14-24-21(27-19)16-26-22(23-2)25-15-20(17-10-6-4-7-11-17)18-12-8-5-9-13-18;/h4-14,20H,3,15-16H2,1-2H3,(H2,23,25,26);1H
InChIKeyNEQXHZDHKILQDX-UHFFFAOYSA-N
MW506.46 g/mol
LogP4.82
Rot. Bonds7

About 1-(2,2-diphenylethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide

1-(2,2-diphenylethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111516890) has the molecular formula C22H27IN4S and a molecular weight of 506.46 g/mol. Its IUPAC name is 1-(2,2-diphenylethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,2-diphenylethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111516890
Molecular FormulaC22H27IN4S
Molecular Weight506.46 g/mol
Exact Mass506.10
IUPAC Name1-(2,2-diphenylethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCc1cnc(CN/C(=N\C)NCC(c2ccccc2)c2ccccc2)s1.I
InChIInChI=1S/C22H26N4S.HI/c1-3-19-14-24-21(27-19)16-26-22(23-2)25-15-20(17-10-6-4-7-11-17)18-12-8-5-9-13-18;/h4-14,20H,3,15-16H2,1-2H3,(H2,23,25,26);1H
InChIKeyNEQXHZDHKILQDX-UHFFFAOYSA-N
XLogP4.82
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.46
LogP ≤ 54.82
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2-anilino-3-methylbutyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111536051
1-[2-(dimethylamino)-3-phenylpropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111536011
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111509984
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111513777
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512881
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111536062
1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111535217
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111535840
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111533966
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111534806
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide
CID 111534369
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111515786

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diphenylethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2,2-diphenylethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 111516890) is 1-(2,2-diphenylethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2,2-diphenylethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2,2-diphenylethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide is CCc1cnc(CN/C(=N\C)NCC(c2ccccc2)c2ccccc2)s1.I.
What is the InChIKey of 1-(2,2-diphenylethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is NEQXHZDHKILQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4S.HI/c1-3-19-14-24-21(27-19)16-26-22(23-2)25-15-20(17-10-6-4-7-11-17)18-12-8-5-9-13-18;/h4-14,20H,3,15-16H2,1-2H3,(H2,23,25,26);1H.
What are the key properties of 1-(2,2-diphenylethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
1-(2,2-diphenylethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 506.46 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diphenylethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111516890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).