1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine

C16H27N3OS — CID 111779377

IUPAC1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine
SMILESCCN/C(=N\CCC(C)C)NCCS(=O)c1ccccc1
InChIInChI=1S/C16H27N3OS/c1-4-17-16(18-11-10-14(2)3)19-12-13-21(20)15-8-6-5-7-9-15/h5-9,14H,4,10-13H2,1-3H3,(H2,17,18,19)
InChIKeyHYBKKKSQDGZVGJ-UHFFFAOYSA-N
MW309.48 g/mol
LogP2.40
Rot. Bonds8

About 1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine

1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine (PubChem CID 111779377) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is 1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine
PubChem CID111779377
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine
SMILESCCN/C(=N\CCC(C)C)NCCS(=O)c1ccccc1
InChIInChI=1S/C16H27N3OS/c1-4-17-16(18-11-10-14(2)3)19-12-13-21(20)15-8-6-5-7-9-15/h5-9,14H,4,10-13H2,1-3H3,(H2,17,18,19)
InChIKeyHYBKKKSQDGZVGJ-UHFFFAOYSA-N
XLogP2.40
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(2-phenylpropyl)guanidine
CID 111785341
1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine
CID 110977743
1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 111787682
2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfinyl)ethyl]-3-ethylguanidine
CID 111785001
1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111782576
1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983168
1-ethyl-2-(3-methylbutyl)-3-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111963968
2-[2-(benzenesulfinyl)ethyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111783764
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 110977082
N-[2-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 110978304
N-benzyl-3-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 110978436
1-[2-(benzenesulfinyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111783720

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine?
The IUPAC name of 1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine (CID 111779377) is 1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine.
What is the SMILES notation for 1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine?
The canonical SMILES for 1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine is CCN/C(=N\CCC(C)C)NCCS(=O)c1ccccc1.
What is the InChIKey of 1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine?
The InChIKey is HYBKKKSQDGZVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-4-17-16(18-11-10-14(2)3)19-12-13-21(20)15-8-6-5-7-9-15/h5-9,14H,4,10-13H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine?
1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine has a molecular weight of 309.48 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine is sourced from PubChem (CID 111779377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).