1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide

C20H31IN4OS2 — CID 109436970

IUPAC1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCCc2nc3ccccc3s2)C1.I
InChIInChI=1S/C20H30N4OS2.HI/c1-3-27(25)16-9-6-8-15(14-16)23-20(21-2)22-13-7-12-19-24-17-10-4-5-11-18(17)26-19;/h4-5,10-11,15-16H,3,6-9,12-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyTYZWAHVDXUIOPA-UHFFFAOYSA-N
MW534.53 g/mol
LogP4.09
Rot. Bonds7

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

1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide (PubChem CID 109436970) has the molecular formula C20H31IN4OS2 and a molecular weight of 534.53 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
PubChem CID109436970
Molecular FormulaC20H31IN4OS2
Molecular Weight534.53 g/mol
Exact Mass534.10
IUPAC Name1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCCc2nc3ccccc3s2)C1.I
InChIInChI=1S/C20H30N4OS2.HI/c1-3-27(25)16-9-6-8-15(14-16)23-20(21-2)22-13-7-12-19-24-17-10-4-5-11-18(17)26-19;/h4-5,10-11,15-16H,3,6-9,12-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyTYZWAHVDXUIOPA-UHFFFAOYSA-N
XLogP4.09
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.53
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide with MolForge

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Related Compounds

1-[3-(1,3-benzothiazol-2-yl)propyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110958214
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528394
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440168
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439590
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 109437774
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 109441190
1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109438926
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine
CID 109438293
1-[2-(2-chlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436859
1-(3-ethylsulfinylcyclohexyl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
CID 109439447
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide
CID 110986531

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide (CID 109436970) is 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide is CCS(=O)C1CCCC(N/C(=N/C)NCCCc2nc3ccccc3s2)C1.I.
What is the InChIKey of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The InChIKey is TYZWAHVDXUIOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS2.HI/c1-3-27(25)16-9-6-8-15(14-16)23-20(21-2)22-13-7-12-19-24-17-10-4-5-11-18(17)26-19;/h4-5,10-11,15-16H,3,6-9,12-14H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide has a molecular weight of 534.53 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109436970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).