2-(2-tert-butylsulfinylethyl)-1-(3-propan-2-ylphenyl)guanidine

C16H27N3OS — CID 111811440

IUPAC2-(2-tert-butylsulfinylethyl)-1-(3-propan-2-ylphenyl)guanidine
SMILESCC(C)c1cccc(N/C(N)=N/CCS(=O)C(C)(C)C)c1
InChIInChI=1S/C16H27N3OS/c1-12(2)13-7-6-8-14(11-13)19-15(17)18-9-10-21(20)16(3,4)5/h6-8,11-12H,9-10H2,1-5H3,(H3,17,18,19)
InChIKeyGMLKJOJSSPHCQU-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.08
Rot. Bonds5

About 2-(2-tert-butylsulfinylethyl)-1-(3-propan-2-ylphenyl)guanidine

2-(2-tert-butylsulfinylethyl)-1-(3-propan-2-ylphenyl)guanidine (PubChem CID 111811440) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is 2-(2-tert-butylsulfinylethyl)-1-(3-propan-2-ylphenyl)guanidine.

Molecular Properties

Compound Name2-(2-tert-butylsulfinylethyl)-1-(3-propan-2-ylphenyl)guanidine
PubChem CID111811440
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name2-(2-tert-butylsulfinylethyl)-1-(3-propan-2-ylphenyl)guanidine
SMILESCC(C)c1cccc(N/C(N)=N/CCS(=O)C(C)(C)C)c1
InChIInChI=1S/C16H27N3OS/c1-12(2)13-7-6-8-14(11-13)19-15(17)18-9-10-21(20)16(3,4)5/h6-8,11-12H,9-10H2,1-5H3,(H3,17,18,19)
InChIKeyGMLKJOJSSPHCQU-UHFFFAOYSA-N
XLogP3.08
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.08
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'}

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Related Compounds

2-(2-cyclopropylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111814614
2-(2-ethylsulfonylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111100417
1-(4-butan-2-ylphenyl)-2-(2-tert-butylsulfinylethyl)guanidine;hydroiodide
CID 111811503
methyl 3-[[amino-(3-propan-2-ylanilino)methylidene]amino]propanoate
CID 111063925
2-(2-tert-butylsulfinylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111811417
3-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068232
2-(3-methylsulfonylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111067197
N-[4-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111086256
2-(5-methoxypentyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111087608
2-(3-piperidin-1-ylbutyl)-1-(3-propan-2-ylphenyl)guanidine
CID 110032406
ethyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate
CID 111025644
2-[3-(4-hydroxyphenyl)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111816054

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylsulfinylethyl)-1-(3-propan-2-ylphenyl)guanidine?
The IUPAC name of 2-(2-tert-butylsulfinylethyl)-1-(3-propan-2-ylphenyl)guanidine (CID 111811440) is 2-(2-tert-butylsulfinylethyl)-1-(3-propan-2-ylphenyl)guanidine.
What is the SMILES notation for 2-(2-tert-butylsulfinylethyl)-1-(3-propan-2-ylphenyl)guanidine?
The canonical SMILES for 2-(2-tert-butylsulfinylethyl)-1-(3-propan-2-ylphenyl)guanidine is CC(C)c1cccc(N/C(N)=N/CCS(=O)C(C)(C)C)c1.
What is the InChIKey of 2-(2-tert-butylsulfinylethyl)-1-(3-propan-2-ylphenyl)guanidine?
The InChIKey is GMLKJOJSSPHCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-12(2)13-7-6-8-14(11-13)19-15(17)18-9-10-21(20)16(3,4)5/h6-8,11-12H,9-10H2,1-5H3,(H3,17,18,19).
What are the key properties of 2-(2-tert-butylsulfinylethyl)-1-(3-propan-2-ylphenyl)guanidine?
2-(2-tert-butylsulfinylethyl)-1-(3-propan-2-ylphenyl)guanidine has a molecular weight of 309.48 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylsulfinylethyl)-1-(3-propan-2-ylphenyl)guanidine is sourced from PubChem (CID 111811440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).