1,3-diethyl-2-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]guanidine;hydroiodide

C12H23IN4O2S2 — CID 86780372

IUPAC1,3-diethyl-2-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]guanidine;hydroiodide
SMILESCCNC(=NCCN(C)S(=O)(=O)c1cccs1)NCC.I
InChIInChI=1S/C12H22N4O2S2.HI/c1-4-13-12(14-5-2)15-8-9-16(3)20(17,18)11-7-6-10-19-11;/h6-7,10H,4-5,8-9H2,1-3H3,(H2,13,14,15);1H
InChIKeyQJPWQNXJGJIGLX-UHFFFAOYSA-N
MW446.38 g/mol
LogP1.56
Rot. Bonds7

About 1,3-diethyl-2-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]guanidine;hydroiodide

1,3-diethyl-2-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]guanidine;hydroiodide (PubChem CID 86780372) has the molecular formula C12H23IN4O2S2 and a molecular weight of 446.38 g/mol. Its IUPAC name is 1,3-diethyl-2-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,3-diethyl-2-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]guanidine;hydroiodide
PubChem CID86780372
Molecular FormulaC12H23IN4O2S2
Molecular Weight446.38 g/mol
Exact Mass446.03
IUPAC Name1,3-diethyl-2-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]guanidine;hydroiodide
SMILESCCNC(=NCCN(C)S(=O)(=O)c1cccs1)NCC.I
InChIInChI=1S/C12H22N4O2S2.HI/c1-4-13-12(14-5-2)15-8-9-16(3)20(17,18)11-7-6-10-19-11;/h6-7,10H,4-5,8-9H2,1-3H3,(H2,13,14,15);1H
InChIKeyQJPWQNXJGJIGLX-UHFFFAOYSA-N
XLogP1.56
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-ethyl-N-methylthiophene-2-sulfonamide;hydrochloride
CID 130616398
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349083
N-(2-ethylbutyl)-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 115612731
methyl 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate
CID 3312195
2-[[2-[methyl(thiophen-2-ylsulfonyl)amino]acetyl]amino]acetamide
CID 60668235
N'-hydroxy-2-[methyl(thiophen-2-ylsulfonyl)amino]ethanimidamide
CID 76928975
N-tert-butyl-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 4190570
1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
N'-methyl-N-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379198
1-ethyl-2-(2-sulfamoylethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351289
2-[2-[cyclopentyl(methyl)amino]ethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111838734
1-ethyl-2,3-bis(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350617

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1,3-diethyl-2-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]guanidine;hydroiodide (CID 86780372) is 1,3-diethyl-2-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1,3-diethyl-2-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1,3-diethyl-2-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]guanidine;hydroiodide is CCNC(=NCCN(C)S(=O)(=O)c1cccs1)NCC.I.
What is the InChIKey of 1,3-diethyl-2-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]guanidine;hydroiodide?
The InChIKey is QJPWQNXJGJIGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S2.HI/c1-4-13-12(14-5-2)15-8-9-16(3)20(17,18)11-7-6-10-19-11;/h6-7,10H,4-5,8-9H2,1-3H3,(H2,13,14,15);1H.
What are the key properties of 1,3-diethyl-2-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]guanidine;hydroiodide?
1,3-diethyl-2-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 86780372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).