2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C13H24IN5S — CID 111522433

IUPAC2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ncc(C)s1)NCC1CCCN1C.I
InChIInChI=1S/C13H23N5S.HI/c1-10-7-15-12(19-10)9-17-13(14-2)16-8-11-5-4-6-18(11)3;/h7,11H,4-6,8-9H2,1-3H3,(H2,14,16,17);1H
InChIKeyZNSMAOFUDQUHIB-UHFFFAOYSA-N
MW409.34 g/mol
LogP1.83
Rot. Bonds4

About 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111522433) has the molecular formula C13H24IN5S and a molecular weight of 409.34 g/mol. Its IUPAC name is 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111522433
Molecular FormulaC13H24IN5S
Molecular Weight409.34 g/mol
Exact Mass409.08
IUPAC Name2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ncc(C)s1)NCC1CCCN1C.I
InChIInChI=1S/C13H23N5S.HI/c1-10-7-15-12(19-10)9-17-13(14-2)16-8-11-5-4-6-18(11)3;/h7,11H,4-6,8-9H2,1-3H3,(H2,14,16,17);1H
InChIKeyZNSMAOFUDQUHIB-UHFFFAOYSA-N
XLogP1.83
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 51.83
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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Related Compounds

1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524811
1-(cyclooctylmethyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111523323
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111523837
1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522955
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111513675
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111515544
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111535726
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111516051
1-ethyl-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522316
2-methyl-1-[(2-methylphenyl)methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111360161
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524187
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111956101

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111522433) is 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ncc(C)s1)NCC1CCCN1C.I.
What is the InChIKey of 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is ZNSMAOFUDQUHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5S.HI/c1-10-7-15-12(19-10)9-17-13(14-2)16-8-11-5-4-6-18(11)3;/h7,11H,4-6,8-9H2,1-3H3,(H2,14,16,17);1H.
What are the key properties of 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 409.34 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111522433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).