1-(2-tert-butylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine

C19H34N4OS — CID 111831864

IUPAC1-(2-tert-butylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
SMILESCCN(CCCN/C(=N/C)NCCS(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C19H34N4OS/c1-6-23(17-11-8-7-9-12-17)15-10-13-21-18(20-5)22-14-16-25(24)19(2,3)4/h7-9,11-12H,6,10,13-16H2,1-5H3,(H2,20,21,22)
InChIKeyWZBWNDYGHKJDQC-UHFFFAOYSA-N
MW366.58 g/mol
LogP2.62
Rot. Bonds9

About 1-(2-tert-butylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine

1-(2-tert-butylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine (PubChem CID 111831864) has the molecular formula C19H34N4OS and a molecular weight of 366.58 g/mol. Its IUPAC name is 1-(2-tert-butylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2-tert-butylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
PubChem CID111831864
Molecular FormulaC19H34N4OS
Molecular Weight366.58 g/mol
Exact Mass366.25
IUPAC Name1-(2-tert-butylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
SMILESCCN(CCCN/C(=N/C)NCCS(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C19H34N4OS/c1-6-23(17-11-8-7-9-12-17)15-10-13-21-18(20-5)22-14-16-25(24)19(2,3)4/h7-9,11-12H,6,10,13-16H2,1-5H3,(H2,20,21,22)
InChIKeyWZBWNDYGHKJDQC-UHFFFAOYSA-N
XLogP2.62
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.58
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-benzylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
CID 111768020
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
CID 111390105
1-[3-(N-ethylanilino)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942288
1-[3-(N-ethylanilino)propyl]-2,3-dimethylguanidine;hydroiodide
CID 110919333
1-[3-(N-ethylanilino)propyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
CID 111390073
1-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111390055
N-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111390290
3-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 111390255
1-(2-tert-butylsulfinylethyl)-3-(2,2-diphenylethyl)-2-methylguanidine
CID 111831101
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111389929
1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111827560
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111390373

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine?
The IUPAC name of 1-(2-tert-butylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine (CID 111831864) is 1-(2-tert-butylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine.
What is the SMILES notation for 1-(2-tert-butylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine?
The canonical SMILES for 1-(2-tert-butylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine is CCN(CCCN/C(=N/C)NCCS(=O)C(C)(C)C)c1ccccc1.
What is the InChIKey of 1-(2-tert-butylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine?
The InChIKey is WZBWNDYGHKJDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4OS/c1-6-23(17-11-8-7-9-12-17)15-10-13-21-18(20-5)22-14-16-25(24)19(2,3)4/h7-9,11-12H,6,10,13-16H2,1-5H3,(H2,20,21,22).
What are the key properties of 1-(2-tert-butylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine?
1-(2-tert-butylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine has a molecular weight of 366.58 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine is sourced from PubChem (CID 111831864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).