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

C14H21IN4S2 — CID 111832772

IUPAC1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1csc(CC)n1)NCc1cccs1.I
InChIInChI=1S/C14H20N4S2.HI/c1-3-13-18-11(10-20-13)8-16-14(15-4-2)17-9-12-6-5-7-19-12;/h5-7,10H,3-4,8-9H2,1-2H3,(H2,15,16,17);1H
InChIKeyMGWSPQDUIMZCNP-UHFFFAOYSA-N
MW436.39 g/mol
LogP3.64
Rot. Bonds6

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

1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111832772) has the molecular formula C14H21IN4S2 and a molecular weight of 436.39 g/mol. Its IUPAC name is 1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111832772
Molecular FormulaC14H21IN4S2
Molecular Weight436.39 g/mol
Exact Mass436.03
IUPAC Name1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1csc(CC)n1)NCc1cccs1.I
InChIInChI=1S/C14H20N4S2.HI/c1-3-13-18-11(10-20-13)8-16-14(15-4-2)17-9-12-6-5-7-19-12;/h5-7,10H,3-4,8-9H2,1-2H3,(H2,15,16,17);1H
InChIKeyMGWSPQDUIMZCNP-UHFFFAOYSA-N
XLogP3.64
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 53.64
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-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111257803
1-ethyl-2-[(2-ethylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111635763
1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 84584019
1-ethyl-3-(thiophen-2-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111257719
1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258581
1-ethyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[(4-fluorophenyl)methyl]guanidine
CID 111832733
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111351420
1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111832548
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111215544
1-ethyl-2-(thiophen-2-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688153
1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111967306

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111832772) is 1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1csc(CC)n1)NCc1cccs1.I.
What is the InChIKey of 1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is MGWSPQDUIMZCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S2.HI/c1-3-13-18-11(10-20-13)8-16-14(15-4-2)17-9-12-6-5-7-19-12;/h5-7,10H,3-4,8-9H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 436.39 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111832772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).