1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide

C20H31IN4OS2 — CID 111535103

IUPAC1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(CC)s1)NCC(C)CSc1ccccc1OC.I
InChIInChI=1S/C20H30N4OS2.HI/c1-5-16-12-22-19(27-16)13-24-20(21-6-2)23-11-15(3)14-26-18-10-8-7-9-17(18)25-4;/h7-10,12,15H,5-6,11,13-14H2,1-4H3,(H2,21,23,24);1H
InChIKeyHFCLGMTZMHDABM-UHFFFAOYSA-N
MW534.53 g/mol
LogP4.82
Rot. Bonds10

About 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide

1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide (PubChem CID 111535103) has the molecular formula C20H31IN4OS2 and a molecular weight of 534.53 g/mol. Its IUPAC name is 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide
PubChem CID111535103
Molecular FormulaC20H31IN4OS2
Molecular Weight534.53 g/mol
Exact Mass534.10
IUPAC Name1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(CC)s1)NCC(C)CSc1ccccc1OC.I
InChIInChI=1S/C20H30N4OS2.HI/c1-5-16-12-22-19(27-16)13-24-20(21-6-2)23-11-15(3)14-26-18-10-8-7-9-17(18)25-4;/h7-10,12,15H,5-6,11,13-14H2,1-4H3,(H2,21,23,24);1H
InChIKeyHFCLGMTZMHDABM-UHFFFAOYSA-N
XLogP4.82
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.53
LogP ≤ 54.82
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-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111534645
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111511692
1-ethyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016050
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111535748
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111535273
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491944
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111535111
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111534413
1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111515814
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111534907
1-(cyclopropylmethyl)-3-ethyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine
CID 111868772
1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111515865

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide (CID 111535103) is 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(CC)s1)NCC(C)CSc1ccccc1OC.I.
What is the InChIKey of 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide?
The InChIKey is HFCLGMTZMHDABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS2.HI/c1-5-16-12-22-19(27-16)13-24-20(21-6-2)23-11-15(3)14-26-18-10-8-7-9-17(18)25-4;/h7-10,12,15H,5-6,11,13-14H2,1-4H3,(H2,21,23,24);1H.
What are the key properties of 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide?
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide has a molecular weight of 534.53 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide is sourced from PubChem (CID 111535103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).