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

C19H29IN4S — CID 111900708

IUPAC1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCc1csc(C(C)(C)C)n1.I
InChIInChI=1S/C19H28N4S.HI/c1-6-20-18(21-11-15-9-7-8-14(2)10-15)22-12-16-13-24-17(23-16)19(3,4)5;/h7-10,13H,6,11-12H2,1-5H3,(H2,20,21,22);1H
InChIKeyIASWDZYUYYKHDL-UHFFFAOYSA-N
MW472.44 g/mol
LogP4.62
Rot. Bonds5

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

1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111900708) has the molecular formula C19H29IN4S and a molecular weight of 472.44 g/mol. Its IUPAC name is 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111900708
Molecular FormulaC19H29IN4S
Molecular Weight472.44 g/mol
Exact Mass472.12
IUPAC Name1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCc1csc(C(C)(C)C)n1.I
InChIInChI=1S/C19H28N4S.HI/c1-6-20-18(21-11-15-9-7-8-14(2)10-15)22-12-16-13-24-17(23-16)19(3,4)5;/h7-10,13H,6,11-12H2,1-5H3,(H2,20,21,22);1H
InChIKeyIASWDZYUYYKHDL-UHFFFAOYSA-N
XLogP4.62
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 54.62
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

4-[[[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874484
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111257803
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109432045
1-ethyl-2-[(3-methylphenyl)methyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111899714
1-ethyl-2-[(3-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111900676
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934456
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014058
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587499
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934457
N-ethyl-3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111899980
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111351420
1-[(2-ethoxy-4-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899778

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide (CID 111900708) is 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(C)c1)NCc1csc(C(C)(C)C)n1.I.
What is the InChIKey of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is IASWDZYUYYKHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4S.HI/c1-6-20-18(21-11-15-9-7-8-14(2)10-15)22-12-16-13-24-17(23-16)19(3,4)5;/h7-10,13H,6,11-12H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 472.44 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111900708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).