2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C20H27IN4OS2 — CID 110060083

IUPAC2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCc1nc(CC/N=C(\NCCc2ccco2)NCCc2cccs2)sc1C.I
InChIInChI=1S/C20H26N4OS2.HI/c1-15-16(2)27-19(24-15)9-12-23-20(21-10-7-17-5-3-13-25-17)22-11-8-18-6-4-14-26-18;/h3-6,13-14H,7-12H2,1-2H3,(H2,21,22,23);1H
InChIKeyDYUCRASAIAJFAG-UHFFFAOYSA-N
MW530.50 g/mol
LogP4.60
Rot. Bonds9

About 2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 110060083) has the molecular formula C20H27IN4OS2 and a molecular weight of 530.50 g/mol. Its IUPAC name is 2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID110060083
Molecular FormulaC20H27IN4OS2
Molecular Weight530.50 g/mol
Exact Mass530.07
IUPAC Name2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCc1nc(CC/N=C(\NCCc2ccco2)NCCc2cccs2)sc1C.I
InChIInChI=1S/C20H26N4OS2.HI/c1-15-16(2)27-19(24-15)9-12-23-20(21-10-7-17-5-3-13-25-17)22-11-8-18-6-4-14-26-18;/h3-6,13-14H,7-12H2,1-2H3,(H2,21,22,23);1H
InChIKeyDYUCRASAIAJFAG-UHFFFAOYSA-N
XLogP4.60
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.50
LogP ≤ 54.60
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-(furan-2-yl)ethyl]-2-(3-methoxypropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111494527
1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687871
1-[2-(furan-2-yl)ethyl]-2-(pyridin-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111494052
1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615547
2-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110058473
1-ethyl-2,3-bis(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350617
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111181726
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
1-[2-(furan-2-yl)ethyl]-2-[(3-methoxyphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111861221
methyl 4-[[[[2-(furan-2-yl)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111860552
1-[2-(furan-2-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111002250
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 111770476

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 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) is 2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is Cc1nc(CC/N=C(\NCCc2ccco2)NCCc2cccs2)sc1C.I.
What is the InChIKey of 2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is DYUCRASAIAJFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS2.HI/c1-15-16(2)27-19(24-15)9-12-23-20(21-10-7-17-5-3-13-25-17)22-11-8-18-6-4-14-26-18;/h3-6,13-14H,7-12H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 530.50 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110060083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).