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

C17H27IN4S2 — CID 111703445

IUPAC1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1csc(C(C)(C)C)n1)NCC(C)c1ccsc1.I
InChIInChI=1S/C17H26N4S2.HI/c1-12(13-6-7-22-10-13)8-19-16(18-5)20-9-14-11-23-15(21-14)17(2,3)4;/h6-7,10-12H,8-9H2,1-5H3,(H2,18,19,20);1H
InChIKeyUIWXNBAYZDAFAE-UHFFFAOYSA-N
MW478.47 g/mol
LogP4.59
Rot. Bonds5

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

1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111703445) has the molecular formula C17H27IN4S2 and a molecular weight of 478.47 g/mol. Its IUPAC name is 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID111703445
Molecular FormulaC17H27IN4S2
Molecular Weight478.47 g/mol
Exact Mass478.07
IUPAC Name1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1csc(C(C)(C)C)n1)NCC(C)c1ccsc1.I
InChIInChI=1S/C17H26N4S2.HI/c1-12(13-6-7-22-10-13)8-19-16(18-5)20-9-14-11-23-15(21-14)17(2,3)4;/h6-7,10-12H,8-9H2,1-5H3,(H2,18,19,20);1H
InChIKeyUIWXNBAYZDAFAE-UHFFFAOYSA-N
XLogP4.59
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111703445) is 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is C/N=C(/NCc1csc(C(C)(C)C)n1)NCC(C)c1ccsc1.I.
What is the InChIKey of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is UIWXNBAYZDAFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4S2.HI/c1-12(13-6-7-22-10-13)8-19-16(18-5)20-9-14-11-23-15(21-14)17(2,3)4;/h6-7,10-12H,8-9H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 478.47 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111703445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).