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

C17H28IN5S2 — CID 111535111

IUPAC1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(CC)s1)NCC(c1cccs1)N(C)C.I
InChIInChI=1S/C17H27N5S2.HI/c1-5-13-10-19-16(24-13)12-21-17(18-6-2)20-11-14(22(3)4)15-8-7-9-23-15;/h7-10,14H,5-6,11-12H2,1-4H3,(H2,18,20,21);1H
InChIKeyNCHGPYYPYUBJRF-UHFFFAOYSA-N
MW493.48 g/mol
LogP3.74
Rot. Bonds8

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

1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111535111) has the molecular formula C17H28IN5S2 and a molecular weight of 493.48 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111535111
Molecular FormulaC17H28IN5S2
Molecular Weight493.48 g/mol
Exact Mass493.08
IUPAC Name1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(CC)s1)NCC(c1cccs1)N(C)C.I
InChIInChI=1S/C17H27N5S2.HI/c1-5-13-10-19-16(24-13)12-21-17(18-6-2)20-11-14(22(3)4)15-8-7-9-23-15;/h7-10,14H,5-6,11-12H2,1-4H3,(H2,18,20,21);1H
InChIKeyNCHGPYYPYUBJRF-UHFFFAOYSA-N
XLogP3.74
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.48
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111535748
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111511692
1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111533993
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180888
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111535273
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111852198
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111592145
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethylguanidine;hydroiodide
CID 111202371
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111534645
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111534907
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-hexylguanidine;hydroiodide
CID 111511211
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524447

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111535111) is 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(CC)s1)NCC(c1cccs1)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is NCHGPYYPYUBJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5S2.HI/c1-5-13-10-19-16(24-13)12-21-17(18-6-2)20-11-14(22(3)4)15-8-7-9-23-15;/h7-10,14H,5-6,11-12H2,1-4H3,(H2,18,20,21);1H.
What are the key properties of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 493.48 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111535111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).