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

C14H21IN4S2 — CID 111525235

IUPAC1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1sccc1C)NCc1ncc(C)s1.I
InChIInChI=1S/C14H20N4S2.HI/c1-4-15-14(17-8-12-10(2)5-6-19-12)18-9-13-16-7-11(3)20-13;/h5-7H,4,8-9H2,1-3H3,(H2,15,17,18);1H
InChIKeyNDOMGQPIRLYGSL-UHFFFAOYSA-N
MW436.39 g/mol
LogP3.69
Rot. Bonds5

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

1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111525235) has the molecular formula C14H21IN4S2 and a molecular weight of 436.39 g/mol. Its IUPAC name is 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111525235
Molecular FormulaC14H21IN4S2
Molecular Weight436.39 g/mol
Exact Mass436.03
IUPAC Name1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1sccc1C)NCc1ncc(C)s1.I
InChIInChI=1S/C14H20N4S2.HI/c1-4-15-14(17-8-12-10(2)5-6-19-12)18-9-13-16-7-11(3)20-13;/h5-7H,4,8-9H2,1-3H3,(H2,15,17,18);1H
InChIKeyNDOMGQPIRLYGSL-UHFFFAOYSA-N
XLogP3.69
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 53.69
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-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522337
4-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111524449
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524163
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111511763
1-ethyl-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522316
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524355
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111523152
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111523740
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111524987
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111893179
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522233
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126719

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111525235) is 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1sccc1C)NCc1ncc(C)s1.I.
What is the InChIKey of 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is NDOMGQPIRLYGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S2.HI/c1-4-15-14(17-8-12-10(2)5-6-19-12)18-9-13-16-7-11(3)20-13;/h5-7H,4,8-9H2,1-3H3,(H2,15,17,18);1H.
What are the key properties of 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 436.39 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111525235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).