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

C16H30IN5S2 — CID 111827226

IUPAC2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCCCSc2nccs2)CC1.I
InChIInChI=1S/C16H29N5S2.HI/c1-3-9-21-10-5-14(6-11-21)20-15(17-2)18-7-4-12-22-16-19-8-13-23-16;/h8,13-14H,3-7,9-12H2,1-2H3,(H2,17,18,20);1H
InChIKeyMZQKEARPRWIFHK-UHFFFAOYSA-N
MW483.49 g/mol
LogP3.28
Rot. Bonds8

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

2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide (PubChem CID 111827226) has the molecular formula C16H30IN5S2 and a molecular weight of 483.49 g/mol. Its IUPAC name is 2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
PubChem CID111827226
Molecular FormulaC16H30IN5S2
Molecular Weight483.49 g/mol
Exact Mass483.10
IUPAC Name2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCCCSc2nccs2)CC1.I
InChIInChI=1S/C16H29N5S2.HI/c1-3-9-21-10-5-14(6-11-21)20-15(17-2)18-7-4-12-22-16-19-8-13-23-16;/h8,13-14H,3-7,9-12H2,1-2H3,(H2,17,18,20);1H
InChIKeyMZQKEARPRWIFHK-UHFFFAOYSA-N
XLogP3.28
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'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

2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111830421
ethyl 4-[[N'-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111830691
2-methyl-1-(3-phenylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111018217
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 109457937
2-methyl-1-(4-methylsulfanylbutyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111791593
2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019099
1-(2-methoxyethyl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111825989
2-methyl-1-(3-phenylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018452
1-(3-anilinopropyl)-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017764
1-ethyl-2-propyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111829023
2-methyl-1-[4-(4-methylphenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017602
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018287

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide (CID 111827226) is 2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide is CCCN1CCC(N/C(=N/C)NCCCSc2nccs2)CC1.I.
What is the InChIKey of 2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide?
The InChIKey is MZQKEARPRWIFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5S2.HI/c1-3-9-21-10-5-14(6-11-21)20-15(17-2)18-7-4-12-22-16-19-8-13-23-16;/h8,13-14H,3-7,9-12H2,1-2H3,(H2,17,18,20);1H.
What are the key properties of 2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide?
2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide has a molecular weight of 483.49 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111827226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).