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

C14H21IN4S2 — CID 111518256

IUPAC3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C)s1)N(C)Cc1ccsc1.I
InChIInChI=1S/C14H20N4S2.HI/c1-4-15-14(17-8-13-16-7-11(2)20-13)18(3)9-12-5-6-19-10-12;/h5-7,10H,4,8-9H2,1-3H3,(H,15,17);1H
InChIKeyKVOHJJAEXIFQPT-UHFFFAOYSA-N
MW436.39 g/mol
LogP3.73
Rot. Bonds5

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

3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111518256) has the molecular formula C14H21IN4S2 and a molecular weight of 436.39 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111518256
Molecular FormulaC14H21IN4S2
Molecular Weight436.39 g/mol
Exact Mass436.03
IUPAC Name3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C)s1)N(C)Cc1ccsc1.I
InChIInChI=1S/C14H20N4S2.HI/c1-4-15-14(17-8-13-16-7-11(2)20-13)18(3)9-12-5-6-19-10-12;/h5-7,10H,4,8-9H2,1-3H3,(H,15,17);1H
InChIKeyKVOHJJAEXIFQPT-UHFFFAOYSA-N
XLogP3.73
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
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-benzyl-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111492700
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111515023
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111514027
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111515536
3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111518228
1-butyl-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111511171
3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111519507
3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(2-phenoxyethyl)guanidine
CID 111513990
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 109455516
3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109383402
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-(thiophen-3-ylmethyl)guanidine
CID 111375872
2-[3-[[[ethylamino-[methyl(thiophen-3-ylmethyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984924

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111518256) is 3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ncc(C)s1)N(C)Cc1ccsc1.I.
What is the InChIKey of 3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is KVOHJJAEXIFQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S2.HI/c1-4-15-14(17-8-13-16-7-11(2)20-13)18(3)9-12-5-6-19-10-12;/h5-7,10H,4,8-9H2,1-3H3,(H,15,17);1H.
What are the key properties of 3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(thiophen-3-ylmethyl)guanidine;hydroiodide?
3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 436.39 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111518256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).