1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

C18H26IN3OS — CID 110958702

IUPAC1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESI.c1coc(CCN/C(=N\Cc2cccs2)NC2CCCCC2)c1
InChIInChI=1S/C18H25N3OS.HI/c1-2-6-15(7-3-1)21-18(20-14-17-9-5-13-23-17)19-11-10-16-8-4-12-22-16;/h4-5,8-9,12-13,15H,1-3,6-7,10-11,14H2,(H2,19,20,21);1H
InChIKeyPHSUHSRUCKZAJL-UHFFFAOYSA-N
MW459.40 g/mol
LogP4.57
Rot. Bonds6

About 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110958702) has the molecular formula C18H26IN3OS and a molecular weight of 459.40 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID110958702
Molecular FormulaC18H26IN3OS
Molecular Weight459.40 g/mol
Exact Mass459.08
IUPAC Name1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESI.c1coc(CCN/C(=N\Cc2cccs2)NC2CCCCC2)c1
InChIInChI=1S/C18H25N3OS.HI/c1-2-6-15(7-3-1)21-18(20-14-17-9-5-13-23-17)19-11-10-16-8-4-12-22-16;/h4-5,8-9,12-13,15H,1-3,6-7,10-11,14H2,(H2,19,20,21);1H
InChIKeyPHSUHSRUCKZAJL-UHFFFAOYSA-N
XLogP4.57
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 110056472
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938471
1-[2-(furan-2-yl)ethyl]-3-[1-(2-hydroxycyclohexyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine
CID 110060310
1-[2-(furan-2-yl)ethyl]-3-(3-methylsulfanylcyclohexyl)-2-(thiophen-2-ylmethyl)guanidine
CID 110056178
2-benzyl-1-cyclohexyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 110954212
1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110057075
1-[2-(furan-2-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)cyclohexyl]-2-(thiophen-2-ylmethyl)guanidine
CID 110060808
1-cyclohexyl-2-(cyclopropylmethyl)-3-[2-(furan-2-yl)ethyl]guanidine
CID 111353446
1-[2-(furan-2-yl)ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine
CID 110054448
1-cyclopentyl-3-[2-(furan-2-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494009
1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]-2-(thiophen-2-ylmethyl)guanidine
CID 110055510
1-[2-(furan-2-yl)ethyl]-3-(thiolan-2-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine
CID 110058906

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 110958702) is 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is I.c1coc(CCN/C(=N\Cc2cccs2)NC2CCCCC2)c1.
What is the InChIKey of 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is PHSUHSRUCKZAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS.HI/c1-2-6-15(7-3-1)21-18(20-14-17-9-5-13-23-17)19-11-10-16-8-4-12-22-16;/h4-5,8-9,12-13,15H,1-3,6-7,10-11,14H2,(H2,19,20,21);1H.
What are the key properties of 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 459.40 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110958702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).