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

C19H25IN4OS2 — CID 110056961

IUPAC3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCc1nc(CN(C)/C(=N/CCc2cccs2)NCCc2ccco2)cs1.I
InChIInChI=1S/C19H24N4OS2.HI/c1-15-22-16(14-26-15)13-23(2)19(20-9-7-17-5-3-11-24-17)21-10-8-18-6-4-12-25-18;/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,20,21);1H
InChIKeyCTEKWORWEWXKEU-UHFFFAOYSA-N
MW516.47 g/mol
LogP4.59
Rot. Bonds8

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

3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 110056961) has the molecular formula C19H25IN4OS2 and a molecular weight of 516.47 g/mol. Its IUPAC name is 3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID110056961
Molecular FormulaC19H25IN4OS2
Molecular Weight516.47 g/mol
Exact Mass516.05
IUPAC Name3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCc1nc(CN(C)/C(=N/CCc2cccs2)NCCc2ccco2)cs1.I
InChIInChI=1S/C19H24N4OS2.HI/c1-15-22-16(14-26-15)13-23(2)19(20-9-7-17-5-3-11-24-17)21-10-8-18-6-4-12-25-18;/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,20,21);1H
InChIKeyCTEKWORWEWXKEU-UHFFFAOYSA-N
XLogP4.59
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 54.59
H-Bond Donors ≤ 51
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

3-[2-(furan-2-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422858
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 109423172
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109424051
3-ethyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423121
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350969
2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110060083
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propylguanidine
CID 109423768
3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423755
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-naphthalen-1-ylethyl)guanidine;hydroiodide
CID 109421689
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109422097
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide
CID 109423421
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 109424777

Frequently Asked Questions

What is the IUPAC name of 3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 110056961) is 3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide is Cc1nc(CN(C)/C(=N/CCc2cccs2)NCCc2ccco2)cs1.I.
What is the InChIKey of 3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is CTEKWORWEWXKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS2.HI/c1-15-22-16(14-26-15)13-23(2)19(20-9-7-17-5-3-11-24-17)21-10-8-18-6-4-12-25-18;/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,20,21);1H.
What are the key properties of 3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110056961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).