1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide

C22H29IN4O2S2 — CID 109440168

IUPAC1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2ccc(-c3nc4ccccc4s3)o2)C1.I
InChIInChI=1S/C22H28N4O2S2.HI/c1-3-30(27)17-8-6-7-15(13-17)25-22(23-2)24-14-16-11-12-19(28-16)21-26-18-9-4-5-10-20(18)29-21;/h4-5,9-12,15,17H,3,6-8,13-14H2,1-2H3,(H2,23,24,25);1H
InChIKeyVTJWJJXPZVZGFU-UHFFFAOYSA-N
MW572.54 g/mol
LogP4.92
Rot. Bonds6

About 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide

1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide (PubChem CID 109440168) has the molecular formula C22H29IN4O2S2 and a molecular weight of 572.54 g/mol. Its IUPAC name is 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
PubChem CID109440168
Molecular FormulaC22H29IN4O2S2
Molecular Weight572.54 g/mol
Exact Mass572.08
IUPAC Name1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2ccc(-c3nc4ccccc4s3)o2)C1.I
InChIInChI=1S/C22H28N4O2S2.HI/c1-3-30(27)17-8-6-7-15(13-17)25-22(23-2)24-14-16-11-12-19(28-16)21-26-18-9-4-5-10-20(18)29-21;/h4-5,9-12,15,17H,3,6-8,13-14H2,1-2H3,(H2,23,24,25);1H
InChIKeyVTJWJJXPZVZGFU-UHFFFAOYSA-N
XLogP4.92
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.54
LogP ≤ 54.92
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-[3-(1,3-benzothiazol-2-yl)propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109436970
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439562
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110965981
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 109439445
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine
CID 109436771
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-tert-butyl-2-methylguanidine
CID 110965982
1-(3-ethylsulfinylcyclohexyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 109437024
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 109437774
1-(3-ethylsulfinylcyclohexyl)-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 109440566
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 109437700
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111894224

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide (CID 109440168) is 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide is CCS(=O)C1CCCC(N/C(=N/C)NCc2ccc(-c3nc4ccccc4s3)o2)C1.I.
What is the InChIKey of 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The InChIKey is VTJWJJXPZVZGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S2.HI/c1-3-30(27)17-8-6-7-15(13-17)25-22(23-2)24-14-16-11-12-19(28-16)21-26-18-9-4-5-10-20(18)29-21;/h4-5,9-12,15,17H,3,6-8,13-14H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide has a molecular weight of 572.54 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109440168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).