2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide

C18H34IN5S — CID 111775009

IUPAC2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)s1)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C18H33N5S.HI/c1-6-19-17(20-12-16-22-14(2)15(3)24-16)21-13-18(4,5)23-10-8-7-9-11-23;/h6-13H2,1-5H3,(H2,19,20,21);1H
InChIKeyNLDVQROBCBLXEV-UHFFFAOYSA-N
MW479.48 g/mol
LogP3.70
Rot. Bonds6

About 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide

2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111775009) has the molecular formula C18H34IN5S and a molecular weight of 479.48 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
PubChem CID111775009
Molecular FormulaC18H34IN5S
Molecular Weight479.48 g/mol
Exact Mass479.16
IUPAC Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)s1)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C18H33N5S.HI/c1-6-19-17(20-12-16-22-14(2)15(3)24-16)21-13-18(4,5)23-10-8-7-9-11-23;/h6-13H2,1-5H3,(H2,19,20,21);1H
InChIKeyNLDVQROBCBLXEV-UHFFFAOYSA-N
XLogP3.70
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 53.70
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-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111515570
1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111832837
1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111320116
1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111321094
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111986453
1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111321221
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111774809
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111987882
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 111771069
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111775385
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111776837
1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 111320616

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide (CID 111775009) is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1nc(C)c(C)s1)NCC(C)(C)N1CCCCC1.I.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is NLDVQROBCBLXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5S.HI/c1-6-19-17(20-12-16-22-14(2)15(3)24-16)21-13-18(4,5)23-10-8-7-9-11-23;/h6-13H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 479.48 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111775009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).