3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

C20H32IN5O2S2 — CID 109422027

IUPAC3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC(C)C)cc1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C20H31N5O2S2.HI/c1-6-21-20(25(5)12-19-13-28-16(4)23-19)22-11-17-7-9-18(10-8-17)14-29(26,27)24-15(2)3;/h7-10,13,15,24H,6,11-12,14H2,1-5H3,(H,21,22);1H
InChIKeyIOTPBBHZHMGJFT-UHFFFAOYSA-N
MW565.55 g/mol
LogP3.49
Rot. Bonds9

About 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109422027) has the molecular formula C20H32IN5O2S2 and a molecular weight of 565.55 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID109422027
Molecular FormulaC20H32IN5O2S2
Molecular Weight565.55 g/mol
Exact Mass565.10
IUPAC Name3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC(C)C)cc1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C20H31N5O2S2.HI/c1-6-21-20(25(5)12-19-13-28-16(4)23-19)22-11-17-7-9-18(10-8-17)14-29(26,27)24-15(2)3;/h7-10,13,15,24H,6,11-12,14H2,1-5H3,(H,21,22);1H
InChIKeyIOTPBBHZHMGJFT-UHFFFAOYSA-N
XLogP3.49
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.55
LogP ≤ 53.49
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

3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 109422028
3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424397
3-ethyl-1-methyl-2-[(4-methylsulfanylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422670
N,N-diethyl-4-[[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 109425385
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 109421935
3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423643
3-ethyl-1-methyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425345
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423244
3-ethyl-1-methyl-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423241
3-ethyl-1-methyl-2-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424283
2-[2-(diethylamino)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425361
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propylguanidine
CID 109423768

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 109422027) is 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CS(=O)(=O)NC(C)C)cc1)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is IOTPBBHZHMGJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2S2.HI/c1-6-21-20(25(5)12-19-13-28-16(4)23-19)22-11-17-7-9-18(10-8-17)14-29(26,27)24-15(2)3;/h7-10,13,15,24H,6,11-12,14H2,1-5H3,(H,21,22);1H.
What are the key properties of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 565.55 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109422027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).