1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine

C16H29N5O3S2 — CID 111283725

IUPAC1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCS(=O)(=O)NCCN/C(=N\C)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C16H29N5O3S2/c1-3-26(22,23)20-7-6-18-16(17-2)19-13-14(15-5-4-12-25-15)21-8-10-24-11-9-21/h4-5,12,14,20H,3,6-11,13H2,1-2H3,(H2,17,18,19)
InChIKeyGQYAJAFEEHIZSN-UHFFFAOYSA-N
MW403.57 g/mol
LogP0.23
Rot. Bonds9

About 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine

1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111283725) has the molecular formula C16H29N5O3S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111283725
Molecular FormulaC16H29N5O3S2
Molecular Weight403.57 g/mol
Exact Mass403.17
IUPAC Name1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCS(=O)(=O)NCCN/C(=N\C)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C16H29N5O3S2/c1-3-26(22,23)20-7-6-18-16(17-2)19-13-14(15-5-4-12-25-15)21-8-10-24-11-9-21/h4-5,12,14,20H,3,6-11,13H2,1-2H3,(H2,17,18,19)
InChIKeyGQYAJAFEEHIZSN-UHFFFAOYSA-N
XLogP0.23
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283793
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 111778587
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111795328
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284191
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-pyrazol-1-ylethyl)guanidine
CID 111283875
1-(2-butoxyethyl)-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284104
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284555
1-benzyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 110953884
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111283703
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284185
1-tert-butyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 110966180
1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111783897

Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine (CID 111283725) is 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine is CCS(=O)(=O)NCCN/C(=N\C)NCC(c1cccs1)N1CCOCC1.
What is the InChIKey of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is GQYAJAFEEHIZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O3S2/c1-3-26(22,23)20-7-6-18-16(17-2)19-13-14(15-5-4-12-25-15)21-8-10-24-11-9-21/h4-5,12,14,20H,3,6-11,13H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 403.57 g/mol, XLogP of 0.23, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111283725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).