1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide

C18H27IN4S — CID 111834894

IUPAC1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccccc1)NCc1nc(C(C)(C)C)cs1.I
InChIInChI=1S/C18H26N4S.HI/c1-18(2,3)15-13-23-16(22-15)12-21-17(19-4)20-11-10-14-8-6-5-7-9-14;/h5-9,13H,10-12H2,1-4H3,(H2,19,20,21);1H
InChIKeyKMONKWXDNJBDLN-UHFFFAOYSA-N
MW458.41 g/mol
LogP3.97
Rot. Bonds5

About 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide

1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111834894) has the molecular formula C18H27IN4S and a molecular weight of 458.41 g/mol. Its IUPAC name is 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111834894
Molecular FormulaC18H27IN4S
Molecular Weight458.41 g/mol
Exact Mass458.10
IUPAC Name1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccccc1)NCc1nc(C(C)(C)C)cs1.I
InChIInChI=1S/C18H26N4S.HI/c1-18(2,3)15-13-23-16(22-15)12-21-17(19-4)20-11-10-14-8-6-5-7-9-14;/h5-9,13H,10-12H2,1-4H3,(H2,19,20,21);1H
InChIKeyKMONKWXDNJBDLN-UHFFFAOYSA-N
XLogP3.97
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 53.97
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-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111835986
2-methyl-1-(2-phenylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616614
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111836914
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine
CID 111835513
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111837299
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 111545722
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111837127
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 111545723
2-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(2-phenylethyl)guanidine
CID 111804732
2-methyl-1-[2-(1-phenylpyrazol-4-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615460
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617398
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 111545883

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide (CID 111834894) is 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide is C/N=C(/NCCc1ccccc1)NCc1nc(C(C)(C)C)cs1.I.
What is the InChIKey of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is KMONKWXDNJBDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S.HI/c1-18(2,3)15-13-23-16(22-15)12-21-17(19-4)20-11-10-14-8-6-5-7-9-14;/h5-9,13H,10-12H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 458.41 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111834894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).