1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-(2-sulfamoylethyl)guanidine

C11H20N4O2S2 — CID 111893633

IUPAC1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-(2-sulfamoylethyl)guanidine
SMILESCCN/C(=N\Cc1sccc1C)NCCS(N)(=O)=O
InChIInChI=1S/C11H20N4O2S2/c1-3-13-11(14-5-7-19(12,16)17)15-8-10-9(2)4-6-18-10/h4,6H,3,5,7-8H2,1-2H3,(H2,12,16,17)(H2,13,14,15)
InChIKeyYBLJBURIVZHTMN-UHFFFAOYSA-N
MW304.44 g/mol
LogP0.40
Rot. Bonds6

About 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-(2-sulfamoylethyl)guanidine

1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-(2-sulfamoylethyl)guanidine (PubChem CID 111893633) has the molecular formula C11H20N4O2S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-(2-sulfamoylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-(2-sulfamoylethyl)guanidine
PubChem CID111893633
Molecular FormulaC11H20N4O2S2
Molecular Weight304.44 g/mol
Exact Mass304.10
IUPAC Name1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-(2-sulfamoylethyl)guanidine
SMILESCCN/C(=N\Cc1sccc1C)NCCS(N)(=O)=O
InChIInChI=1S/C11H20N4O2S2/c1-3-13-11(14-5-7-19(12,16)17)15-8-10-9(2)4-6-18-10/h4,6H,3,5,7-8H2,1-2H3,(H2,12,16,17)(H2,13,14,15)
InChIKeyYBLJBURIVZHTMN-UHFFFAOYSA-N
XLogP0.40
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111892765
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893685
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111892764
methyl 3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate
CID 111893901
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-pent-3-enylguanidine
CID 111587983
N,N-diethyl-3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111893717
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111892790
3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide
CID 111893197
2-benzyl-1-ethyl-3-(2-sulfamoylethyl)guanidine
CID 110954988
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111846475
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126719
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111892535

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-(2-sulfamoylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-(2-sulfamoylethyl)guanidine (CID 111893633) is 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-(2-sulfamoylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-(2-sulfamoylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-(2-sulfamoylethyl)guanidine is CCN/C(=N\Cc1sccc1C)NCCS(N)(=O)=O.
What is the InChIKey of 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-(2-sulfamoylethyl)guanidine?
The InChIKey is YBLJBURIVZHTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S2/c1-3-13-11(14-5-7-19(12,16)17)15-8-10-9(2)4-6-18-10/h4,6H,3,5,7-8H2,1-2H3,(H2,12,16,17)(H2,13,14,15).
What are the key properties of 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-(2-sulfamoylethyl)guanidine?
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-(2-sulfamoylethyl)guanidine has a molecular weight of 304.44 g/mol, XLogP of 0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-(2-sulfamoylethyl)guanidine is sourced from PubChem (CID 111893633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).