1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide

C14H27IN4O2S2 — CID 111957474

IUPAC1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CC)s1)NCCCNS(C)(=O)=O.I
InChIInChI=1S/C14H26N4O2S2.HI/c1-4-12-7-8-13(21-12)11-17-14(15-5-2)16-9-6-10-18-22(3,19)20;/h7-8,18H,4-6,9-11H2,1-3H3,(H2,15,16,17);1H
InChIKeyXMTCUOUYVDQJBN-UHFFFAOYSA-N
MW474.43 g/mol
LogP1.92
Rot. Bonds9

About 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide

1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide (PubChem CID 111957474) has the molecular formula C14H27IN4O2S2 and a molecular weight of 474.43 g/mol. Its IUPAC name is 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
PubChem CID111957474
Molecular FormulaC14H27IN4O2S2
Molecular Weight474.43 g/mol
Exact Mass474.06
IUPAC Name1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CC)s1)NCCCNS(C)(=O)=O.I
InChIInChI=1S/C14H26N4O2S2.HI/c1-4-12-7-8-13(21-12)11-17-14(15-5-2)16-9-6-10-18-22(3,19)20;/h7-8,18H,4-6,9-11H2,1-3H3,(H2,15,16,17);1H
InChIKeyXMTCUOUYVDQJBN-UHFFFAOYSA-N
XLogP1.92
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 51.92
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111636070
1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111224638
methyl 6-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111956610
N-[2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111956547
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183002
N-[2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111956768
methyl 3-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate
CID 111956995
1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 111956534
1-[2-(diethylamino)ethyl]-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine
CID 111957911
2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128758
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111391466
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111257389

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide (CID 111957474) is 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CC)s1)NCCCNS(C)(=O)=O.I.
What is the InChIKey of 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
The InChIKey is XMTCUOUYVDQJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O2S2.HI/c1-4-12-7-8-13(21-12)11-17-14(15-5-2)16-9-6-10-18-22(3,19)20;/h7-8,18H,4-6,9-11H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide has a molecular weight of 474.43 g/mol, XLogP of 1.92, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111957474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).