1-butyl-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide

C12H24IN5S — CID 111964240

IUPAC1-butyl-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCc1csc(N(C)C)n1.I
InChIInChI=1S/C12H23N5S.HI/c1-5-6-7-14-11(13-2)15-8-10-9-18-12(16-10)17(3)4;/h9H,5-8H2,1-4H3,(H2,13,14,15);1H
InChIKeyWYHDEPCVKZVILX-UHFFFAOYSA-N
MW397.33 g/mol
LogP2.29
Rot. Bonds6

About 1-butyl-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide

1-butyl-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111964240) has the molecular formula C12H24IN5S and a molecular weight of 397.33 g/mol. Its IUPAC name is 1-butyl-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111964240
Molecular FormulaC12H24IN5S
Molecular Weight397.33 g/mol
Exact Mass397.08
IUPAC Name1-butyl-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCc1csc(N(C)C)n1.I
InChIInChI=1S/C12H23N5S.HI/c1-5-6-7-14-11(13-2)15-8-10-9-18-12(16-10)17(3)4;/h9H,5-8H2,1-4H3,(H2,13,14,15);1H
InChIKeyWYHDEPCVKZVILX-UHFFFAOYSA-N
XLogP2.29
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 52.29
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-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111964940
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111964368
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111964323
1-butyl-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111964242
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 111964597
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111964356
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 109404730
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111964748
1-[(4-chlorophenyl)methyl]-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine
CID 111964187
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide
CID 111964256
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-hexyl-2-methylguanidine
CID 111161619
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine;hydroiodide
CID 111964900

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-butyl-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide (CID 111964240) is 1-butyl-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide is CCCCN/C(=N\C)NCc1csc(N(C)C)n1.I.
What is the InChIKey of 1-butyl-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is WYHDEPCVKZVILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5S.HI/c1-5-6-7-14-11(13-2)15-8-10-9-18-12(16-10)17(3)4;/h9H,5-8H2,1-4H3,(H2,13,14,15);1H.
What are the key properties of 1-butyl-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide?
1-butyl-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 397.33 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111964240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).