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

C16H29IN4O3S2 — CID 109425211

IUPAC3-ethyl-1-methyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(S(C)(=O)=O)CCOCC1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C16H28N4O3S2.HI/c1-5-17-15(20(3)10-14-11-24-13(2)19-14)18-12-16(25(4,21)22)6-8-23-9-7-16;/h11H,5-10,12H2,1-4H3,(H,17,18);1H
InChIKeyOIAJKOWQRSSGJB-UHFFFAOYSA-N
MW516.47 g/mol
LogP2.06
Rot. Bonds6

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

3-ethyl-1-methyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109425211) has the molecular formula C16H29IN4O3S2 and a molecular weight of 516.47 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID109425211
Molecular FormulaC16H29IN4O3S2
Molecular Weight516.47 g/mol
Exact Mass516.07
IUPAC Name3-ethyl-1-methyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(S(C)(=O)=O)CCOCC1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C16H28N4O3S2.HI/c1-5-17-15(20(3)10-14-11-24-13(2)19-14)18-12-16(25(4,21)22)6-8-23-9-7-16;/h11H,5-10,12H2,1-4H3,(H,17,18);1H
InChIKeyOIAJKOWQRSSGJB-UHFFFAOYSA-N
XLogP2.06
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine
CID 109425178
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 109424333
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 109424773
1-[[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 109425226
3-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422508
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propylguanidine
CID 109423768
3-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424795
3-ethyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423121
2-(cyclopropylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421889
3-ethyl-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421849
3-ethyl-1-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424696
2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423193

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109425211) is 3-ethyl-1-methyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(S(C)(=O)=O)CCOCC1)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 3-ethyl-1-methyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is OIAJKOWQRSSGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3S2.HI/c1-5-17-15(20(3)10-14-11-24-13(2)19-14)18-12-16(25(4,21)22)6-8-23-9-7-16;/h11H,5-10,12H2,1-4H3,(H,17,18);1H.
What are the key properties of 3-ethyl-1-methyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
3-ethyl-1-methyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109425211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).