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

C12H22IN5S — CID 111117688

IUPAC2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCc1nc(CN2CCC(CN=C(N)N)CC2)cs1.I
InChIInChI=1S/C12H21N5S.HI/c1-9-16-11(8-18-9)7-17-4-2-10(3-5-17)6-15-12(13)14;/h8,10H,2-7H2,1H3,(H4,13,14,15);1H
InChIKeyYTNYTMHPAYPMCF-UHFFFAOYSA-N
MW395.31 g/mol
LogP1.55
Rot. Bonds4

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

2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111117688) has the molecular formula C12H22IN5S and a molecular weight of 395.31 g/mol. Its IUPAC name is 2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
PubChem CID111117688
Molecular FormulaC12H22IN5S
Molecular Weight395.31 g/mol
Exact Mass395.06
IUPAC Name2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCc1nc(CN2CCC(CN=C(N)N)CC2)cs1.I
InChIInChI=1S/C12H21N5S.HI/c1-9-16-11(8-18-9)7-17-4-2-10(3-5-17)6-15-12(13)14;/h8,10H,2-7H2,1H3,(H4,13,14,15);1H
InChIKeyYTNYTMHPAYPMCF-UHFFFAOYSA-N
XLogP1.55
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 51.55
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

2-methyl-N'-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 120661665
1-(2,6-diethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111808189
1-(3,4-dimethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 111808194
1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-ol
CID 60643680
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 119147279
2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111808206
N-methyl-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanamine
CID 63250806
2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111808427
1-ethyl-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111759904
2-methyl-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propan-2-amine
CID 55258935
ethyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylate
CID 21202811
ethane;2-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-thiazole
CID 143966374

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide (CID 111117688) is 2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide is Cc1nc(CN2CCC(CN=C(N)N)CC2)cs1.I.
What is the InChIKey of 2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is YTNYTMHPAYPMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5S.HI/c1-9-16-11(8-18-9)7-17-4-2-10(3-5-17)6-15-12(13)14;/h8,10H,2-7H2,1H3,(H4,13,14,15);1H.
What are the key properties of 2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?
2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 395.31 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111117688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).