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

C15H30IN5S — CID 111964368

IUPAC1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N\C)NCc1csc(N(C)C)n1.I
InChIInChI=1S/C15H29N5S.HI/c1-6-7-8-9-12(2)18-14(16-3)17-10-13-11-21-15(19-13)20(4)5;/h11-12H,6-10H2,1-5H3,(H2,16,17,18);1H
InChIKeyLHOOXDDXLRCASQ-UHFFFAOYSA-N
MW439.41 g/mol
LogP3.46
Rot. Bonds8

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

1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide (PubChem CID 111964368) has the molecular formula C15H30IN5S and a molecular weight of 439.41 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
PubChem CID111964368
Molecular FormulaC15H30IN5S
Molecular Weight439.41 g/mol
Exact Mass439.13
IUPAC Name1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N\C)NCc1csc(N(C)C)n1.I
InChIInChI=1S/C15H29N5S.HI/c1-6-7-8-9-12(2)18-14(16-3)17-10-13-11-21-15(19-13)20(4)5;/h11-12H,6-10H2,1-5H3,(H2,16,17,18);1H
InChIKeyLHOOXDDXLRCASQ-UHFFFAOYSA-N
XLogP3.46
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 53.46
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-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111964240
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111964323
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 111964597
2-methyl-1-octan-2-yl-3-(pyridin-2-ylmethyl)guanidine
CID 111212533
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195457
1-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195191
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111964940
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 109404730
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-heptan-2-yl-2-methylguanidine
CID 111773178
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-heptan-2-yl-2-methylguanidine
CID 111773166
1-[(4-fluorophenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111194837
2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-octan-2-ylguanidine
CID 111793775

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide (CID 111964368) is 1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide is CCCCCC(C)N/C(=N\C)NCc1csc(N(C)C)n1.I.
What is the InChIKey of 1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide?
The InChIKey is LHOOXDDXLRCASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5S.HI/c1-6-7-8-9-12(2)18-14(16-3)17-10-13-11-21-15(19-13)20(4)5;/h11-12H,6-10H2,1-5H3,(H2,16,17,18);1H.
What are the key properties of 1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide?
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide has a molecular weight of 439.41 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111964368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).