1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide

C17H25IN4OS — CID 110050931

IUPAC1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccco1)NCCc1nc2c(s1)CCCC2.I
InChIInChI=1S/C17H24N4OS.HI/c1-18-17(19-10-8-13-5-4-12-22-13)20-11-9-16-21-14-6-2-3-7-15(14)23-16;/h4-5,12H,2-3,6-11H2,1H3,(H2,18,19,20);1H
InChIKeyILNRBPCWNGPPLE-UHFFFAOYSA-N
MW460.39 g/mol
LogP3.18
Rot. Bonds6

About 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 110050931) has the molecular formula C17H25IN4OS and a molecular weight of 460.39 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide
PubChem CID110050931
Molecular FormulaC17H25IN4OS
Molecular Weight460.39 g/mol
Exact Mass460.08
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccco1)NCCc1nc2c(s1)CCCC2.I
InChIInChI=1S/C17H24N4OS.HI/c1-18-17(19-10-8-13-5-4-12-22-13)20-11-9-16-21-14-6-2-3-7-15(14)23-16;/h4-5,12H,2-3,6-11H2,1H3,(H2,18,19,20);1H
InChIKeyILNRBPCWNGPPLE-UHFFFAOYSA-N
XLogP3.18
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 53.18
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

1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine
CID 110052002
2-[[[2-(furan-2-yl)ethylamino]-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110051296
2-methyl-1-(2-phenylethyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 111134918
2-methyl-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259910
2-methyl-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259911
2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 111360514
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111356221
N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]furan-2-carboxamide
CID 110461158
2-methyl-1-(3-methylbutyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 110978924
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111613217
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111551774
1-(3-methoxypropyl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 110976011

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide (CID 110050931) is 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1ccco1)NCCc1nc2c(s1)CCCC2.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is ILNRBPCWNGPPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS.HI/c1-18-17(19-10-8-13-5-4-12-22-13)20-11-9-16-21-14-6-2-3-7-15(14)23-16;/h4-5,12H,2-3,6-11H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 460.39 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110050931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).