2-(2-methyl-2-methylsulfanylpropyl)-1-phenylguanidine

C12H19N3S — CID 111478633

IUPAC2-(2-methyl-2-methylsulfanylpropyl)-1-phenylguanidine
SMILESCSC(C)(C)C/N=C(\N)Nc1ccccc1
InChIInChI=1S/C12H19N3S/c1-12(2,16-3)9-14-11(13)15-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H3,13,14,15)
InChIKeyWVBGHDZAPHFTLD-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.55
Rot. Bonds4

About 2-(2-methyl-2-methylsulfanylpropyl)-1-phenylguanidine

2-(2-methyl-2-methylsulfanylpropyl)-1-phenylguanidine (PubChem CID 111478633) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-(2-methyl-2-methylsulfanylpropyl)-1-phenylguanidine.

Molecular Properties

Compound Name2-(2-methyl-2-methylsulfanylpropyl)-1-phenylguanidine
PubChem CID111478633
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name2-(2-methyl-2-methylsulfanylpropyl)-1-phenylguanidine
SMILESCSC(C)(C)C/N=C(\N)Nc1ccccc1
InChIInChI=1S/C12H19N3S/c1-12(2,16-3)9-14-11(13)15-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H3,13,14,15)
InChIKeyWVBGHDZAPHFTLD-UHFFFAOYSA-N
XLogP2.55
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.55
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-methoxy-2-methylpropyl)-1-phenylguanidine
CID 111465545
1-phenyl-2-(2,2,3-trimethylbutyl)guanidine
CID 105412944
2-(4-hydroxy-2,2-dimethylbutyl)-1-phenylguanidine;hydroiodide
CID 111478598
2-[2-(methanesulfonamido)-2-methylpropyl]-1-phenylguanidine
CID 63859317
2-(2-methyl-2-thiophen-2-ylpropyl)-1-phenylguanidine
CID 78963226
2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-phenylguanidine;hydroiodide
CID 111444563
2-(2-tert-butylsulfonylethyl)-1-phenylguanidine;hydroiodide
CID 111123503
2-benzyl-1-phenylguanidine
CID 12910062
2-(2-hydroxyethyl)-1-phenylguanidine
CID 57066728
(2-methyl-2-methylsulfanylpropyl) N-phenylcarbamate
CID 154538662
1-phenyl-2-(2-sulfanylethyl)guanidine
CID 27742
1-(3,5-dimethylphenyl)-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 111823558

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-2-methylsulfanylpropyl)-1-phenylguanidine?
The IUPAC name of 2-(2-methyl-2-methylsulfanylpropyl)-1-phenylguanidine (CID 111478633) is 2-(2-methyl-2-methylsulfanylpropyl)-1-phenylguanidine.
What is the SMILES notation for 2-(2-methyl-2-methylsulfanylpropyl)-1-phenylguanidine?
The canonical SMILES for 2-(2-methyl-2-methylsulfanylpropyl)-1-phenylguanidine is CSC(C)(C)C/N=C(\N)Nc1ccccc1.
What is the InChIKey of 2-(2-methyl-2-methylsulfanylpropyl)-1-phenylguanidine?
The InChIKey is WVBGHDZAPHFTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-12(2,16-3)9-14-11(13)15-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H3,13,14,15).
What are the key properties of 2-(2-methyl-2-methylsulfanylpropyl)-1-phenylguanidine?
2-(2-methyl-2-methylsulfanylpropyl)-1-phenylguanidine has a molecular weight of 237.37 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-2-methylsulfanylpropyl)-1-phenylguanidine is sourced from PubChem (CID 111478633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).