1-butan-2-yl-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine

C14H23N3S — CID 110943156

IUPAC1-butan-2-yl-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
SMILESCCC(C)N/C(=N\C)NCc1ccc(SC)cc1
InChIInChI=1S/C14H23N3S/c1-5-11(2)17-14(15-3)16-10-12-6-8-13(18-4)9-7-12/h6-9,11H,5,10H2,1-4H3,(H2,15,16,17)
InChIKeySRHABFISWBNKBJ-UHFFFAOYSA-N
MW265.43 g/mol
LogP2.87
Rot. Bonds5

About 1-butan-2-yl-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine

1-butan-2-yl-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine (PubChem CID 110943156) has the molecular formula C14H23N3S and a molecular weight of 265.43 g/mol. Its IUPAC name is 1-butan-2-yl-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
PubChem CID110943156
Molecular FormulaC14H23N3S
Molecular Weight265.43 g/mol
Exact Mass265.16
IUPAC Name1-butan-2-yl-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
SMILESCCC(C)N/C(=N\C)NCc1ccc(SC)cc1
InChIInChI=1S/C14H23N3S/c1-5-11(2)17-14(15-3)16-10-12-6-8-13(18-4)9-7-12/h6-9,11H,5,10H2,1-4H3,(H2,15,16,17)
InChIKeySRHABFISWBNKBJ-UHFFFAOYSA-N
XLogP2.87
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.43
LogP ≤ 52.87
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

1-butan-2-yl-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 110944242
1-butan-2-yl-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 110943272
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111181857
1-butan-2-yl-3-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111545002
1-butan-2-yl-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine
CID 111545055
1-butan-2-yl-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 110944249
1-[(4-fluorophenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111194837
N-butan-2-yl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide
CID 111225317
1-butan-2-yl-3-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 110945336
2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471628
N-butan-2-yl-3-[(4-methylsulfanylphenyl)methylamino]propanamide
CID 54893410
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111201922

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine?
The IUPAC name of 1-butan-2-yl-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine (CID 110943156) is 1-butan-2-yl-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine?
The canonical SMILES for 1-butan-2-yl-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine is CCC(C)N/C(=N\C)NCc1ccc(SC)cc1.
What is the InChIKey of 1-butan-2-yl-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine?
The InChIKey is SRHABFISWBNKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3S/c1-5-11(2)17-14(15-3)16-10-12-6-8-13(18-4)9-7-12/h6-9,11H,5,10H2,1-4H3,(H2,15,16,17).
What are the key properties of 1-butan-2-yl-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine?
1-butan-2-yl-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine has a molecular weight of 265.43 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine is sourced from PubChem (CID 110943156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).