2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide

C18H28IN5S — CID 111964404

IUPAC2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1csc(N(C)C)n1)NCCCc1ccccc1.I
InChIInChI=1S/C18H27N5S.HI/c1-4-19-17(20-12-8-11-15-9-6-5-7-10-15)21-13-16-14-24-18(22-16)23(2)3;/h5-7,9-10,14H,4,8,11-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyWRJRTJZTAIHXHI-UHFFFAOYSA-N
MW473.43 g/mol
LogP3.52
Rot. Bonds8

About 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide

2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111964404) has the molecular formula C18H28IN5S and a molecular weight of 473.43 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
PubChem CID111964404
Molecular FormulaC18H28IN5S
Molecular Weight473.43 g/mol
Exact Mass473.11
IUPAC Name2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1csc(N(C)C)n1)NCCCc1ccccc1.I
InChIInChI=1S/C18H27N5S.HI/c1-4-19-17(20-12-8-11-15-9-6-5-7-10-15)21-13-16-14-24-18(22-16)23(2)3;/h5-7,9-10,14H,4,8,11-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyWRJRTJZTAIHXHI-UHFFFAOYSA-N
XLogP3.52
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.43
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111964242
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111964520
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide
CID 111964256
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111964268
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111964071
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111600770
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111963881
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111964325
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
CID 111964791
1-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111964440
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine
CID 111965239
2-benzyl-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110954784

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide (CID 111964404) is 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1csc(N(C)C)n1)NCCCc1ccccc1.I.
What is the InChIKey of 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is WRJRTJZTAIHXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5S.HI/c1-4-19-17(20-12-8-11-15-9-6-5-7-10-15)21-13-16-14-24-18(22-16)23(2)3;/h5-7,9-10,14H,4,8,11-13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide?
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 473.43 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111964404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).