1-butyl-2-[(4-methylsulfinylphenyl)methyl]guanidine

C13H21N3OS — CID 111859665

IUPAC1-butyl-2-[(4-methylsulfinylphenyl)methyl]guanidine
SMILESCCCCN/C(N)=N/Cc1ccc(S(C)=O)cc1
InChIInChI=1S/C13H21N3OS/c1-3-4-9-15-13(14)16-10-11-5-7-12(8-6-11)18(2)17/h5-8H,3-4,9-10H2,1-2H3,(H3,14,15,16)
InChIKeyDRYLUJLVPBWCGD-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.63
Rot. Bonds6

About 1-butyl-2-[(4-methylsulfinylphenyl)methyl]guanidine

1-butyl-2-[(4-methylsulfinylphenyl)methyl]guanidine (PubChem CID 111859665) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 1-butyl-2-[(4-methylsulfinylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-[(4-methylsulfinylphenyl)methyl]guanidine
PubChem CID111859665
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name1-butyl-2-[(4-methylsulfinylphenyl)methyl]guanidine
SMILESCCCCN/C(N)=N/Cc1ccc(S(C)=O)cc1
InChIInChI=1S/C13H21N3OS/c1-3-4-9-15-13(14)16-10-11-5-7-12(8-6-11)18(2)17/h5-8H,3-4,9-10H2,1-2H3,(H3,14,15,16)
InChIKeyDRYLUJLVPBWCGD-UHFFFAOYSA-N
XLogP1.63
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

4-[[[amino(butylamino)methylidene]amino]methyl]-N-butylbenzamide
CID 111070772
1-butyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111053813
4-[[[amino(butylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111040921
1-butyl-2-[[4-(dimethylamino)phenyl]methyl]guanidine;hydroiodide
CID 111033123
4-[[[amino(butylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111048357
N-[4-[[[amino(butylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111040426
2-[[4-(dimethylamino)phenyl]methyl]-1-hexylguanidine
CID 111033144
1-butyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111037700
1-butyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036349
2-[(4-nitrophenyl)methyl]-1-octylguanidine;hydroiodide
CID 111064821
1-(3,5-dimethylphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide
CID 111859728
1-butyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine
CID 111072709

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(4-methylsulfinylphenyl)methyl]guanidine?
The IUPAC name of 1-butyl-2-[(4-methylsulfinylphenyl)methyl]guanidine (CID 111859665) is 1-butyl-2-[(4-methylsulfinylphenyl)methyl]guanidine.
What is the SMILES notation for 1-butyl-2-[(4-methylsulfinylphenyl)methyl]guanidine?
The canonical SMILES for 1-butyl-2-[(4-methylsulfinylphenyl)methyl]guanidine is CCCCN/C(N)=N/Cc1ccc(S(C)=O)cc1.
What is the InChIKey of 1-butyl-2-[(4-methylsulfinylphenyl)methyl]guanidine?
The InChIKey is DRYLUJLVPBWCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-3-4-9-15-13(14)16-10-11-5-7-12(8-6-11)18(2)17/h5-8H,3-4,9-10H2,1-2H3,(H3,14,15,16).
What are the key properties of 1-butyl-2-[(4-methylsulfinylphenyl)methyl]guanidine?
1-butyl-2-[(4-methylsulfinylphenyl)methyl]guanidine has a molecular weight of 267.40 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(4-methylsulfinylphenyl)methyl]guanidine is sourced from PubChem (CID 111859665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).