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

C14H25IN4OS — CID 111772237

IUPAC2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1sc(C)nc1C)NCC1CCCO1.I
InChIInChI=1S/C14H24N4OS.HI/c1-4-15-14(16-8-12-6-5-7-19-12)17-9-13-10(2)18-11(3)20-13;/h12H,4-9H2,1-3H3,(H2,15,16,17);1H
InChIKeyNKDBIPLTLWWPQY-UHFFFAOYSA-N
MW424.35 g/mol
LogP2.61
Rot. Bonds5

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

2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111772237) has the molecular formula C14H25IN4OS and a molecular weight of 424.35 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111772237
Molecular FormulaC14H25IN4OS
Molecular Weight424.35 g/mol
Exact Mass424.08
IUPAC Name2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1sc(C)nc1C)NCC1CCCO1.I
InChIInChI=1S/C14H24N4OS.HI/c1-4-15-14(16-8-12-6-5-7-19-12)17-9-13-10(2)18-11(3)20-13;/h12H,4-9H2,1-3H3,(H2,15,16,17);1H
InChIKeyNKDBIPLTLWWPQY-UHFFFAOYSA-N
XLogP2.61
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 52.61
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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138265
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide
CID 119160967
1-ethyl-2-[(2-methylphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137534
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111774809
1-ethyl-2-[(6-methyl-2-pyridinyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111139959
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111772889
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139152
2-benzyl-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 110953498
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111593792
2-(cyclopropylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137493
N-ethyl-4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111137528
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136489

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111772237) is 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1sc(C)nc1C)NCC1CCCO1.I.
What is the InChIKey of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is NKDBIPLTLWWPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4OS.HI/c1-4-15-14(16-8-12-6-5-7-19-12)17-9-13-10(2)18-11(3)20-13;/h12H,4-9H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 424.35 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111772237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).