1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine

C16H30N4O3S2 — CID 109419846

IUPAC1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCCN(CC)S(C)(=O)=O
InChIInChI=1S/C16H30N4O3S2/c1-5-17-15(18-10-8-11-20(6-2)25(4,22)23)19-13-16(3,21)14-9-7-12-24-14/h7,9,12,21H,5-6,8,10-11,13H2,1-4H3,(H2,17,18,19)
InChIKeyUKWDBXFVRZWDGX-UHFFFAOYSA-N
MW390.58 g/mol
LogP1.18
Rot. Bonds10

About 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine

1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine (PubChem CID 109419846) has the molecular formula C16H30N4O3S2 and a molecular weight of 390.58 g/mol. Its IUPAC name is 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
PubChem CID109419846
Molecular FormulaC16H30N4O3S2
Molecular Weight390.58 g/mol
Exact Mass390.18
IUPAC Name1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCCN(CC)S(C)(=O)=O
InChIInChI=1S/C16H30N4O3S2/c1-5-17-15(18-10-8-11-20(6-2)25(4,22)23)19-13-16(3,21)14-9-7-12-24-14/h7,9,12,21H,5-6,8,10-11,13H2,1-4H3,(H2,17,18,19)
InChIKeyUKWDBXFVRZWDGX-UHFFFAOYSA-N
XLogP1.18
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.58
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(3-methylsulfonylpropyl)guanidine
CID 109419618
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417894
1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420228
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 109419600
1-ethyl-3-(3-fluoropropyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419502
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419382
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420460
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 109418796
1-(4,4-dimethylpentyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420541
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(3-phenylpropyl)guanidine
CID 109420424
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(4-methylsulfanylbutyl)guanidine
CID 109419542
methyl 3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanoate
CID 109419694

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine (CID 109419846) is 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine is CCN/C(=N\CC(C)(O)c1cccs1)NCCCN(CC)S(C)(=O)=O.
What is the InChIKey of 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The InChIKey is UKWDBXFVRZWDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O3S2/c1-5-17-15(18-10-8-11-20(6-2)25(4,22)23)19-13-16(3,21)14-9-7-12-24-14/h7,9,12,21H,5-6,8,10-11,13H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine has a molecular weight of 390.58 g/mol, XLogP of 1.18, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine is sourced from PubChem (CID 109419846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).