2-benzyl-1,1-dimethyl-3-(3-methylsulfanylpropyl)guanidine

C14H23N3S — CID 111492828

IUPAC2-benzyl-1,1-dimethyl-3-(3-methylsulfanylpropyl)guanidine
SMILESCSCCCN/C(=N/Cc1ccccc1)N(C)C
InChIInChI=1S/C14H23N3S/c1-17(2)14(15-10-7-11-18-3)16-12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H,15,16)
InChIKeyDTHGYINSJCFWPG-UHFFFAOYSA-N
MW265.43 g/mol
LogP2.45
Rot. Bonds6

About 2-benzyl-1,1-dimethyl-3-(3-methylsulfanylpropyl)guanidine

2-benzyl-1,1-dimethyl-3-(3-methylsulfanylpropyl)guanidine (PubChem CID 111492828) has the molecular formula C14H23N3S and a molecular weight of 265.43 g/mol. Its IUPAC name is 2-benzyl-1,1-dimethyl-3-(3-methylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name2-benzyl-1,1-dimethyl-3-(3-methylsulfanylpropyl)guanidine
PubChem CID111492828
Molecular FormulaC14H23N3S
Molecular Weight265.43 g/mol
Exact Mass265.16
IUPAC Name2-benzyl-1,1-dimethyl-3-(3-methylsulfanylpropyl)guanidine
SMILESCSCCCN/C(=N/Cc1ccccc1)N(C)C
InChIInChI=1S/C14H23N3S/c1-17(2)14(15-10-7-11-18-3)16-12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H,15,16)
InChIKeyDTHGYINSJCFWPG-UHFFFAOYSA-N
XLogP2.45
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.43
LogP ≤ 52.45
H-Bond Donors ≤ 51
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

2-benzyl-1,1-dimethyl-3-(6-methylsulfanylhexyl)guanidine;hydroiodide
CID 110032058
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
2-benzyl-3-[4-(diethylamino)butyl]-1,1-dimethylguanidine
CID 111060043
2-benzyl-1,1-dimethyl-3-(4-phenylmethoxybutyl)guanidine
CID 111093695
3-[3-(benzenesulfonyl)propyl]-2-benzyl-1,1-dimethylguanidine
CID 111085375
3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N,N-dimethylpropanamide
CID 111068269
2-benzyl-1,1-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111057756
2-benzyl-1,1-dimethyl-3-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029187
2-benzyl-1,1-dimethyl-3-pent-3-enylguanidine
CID 111587965
2-benzyl-1,1-dimethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111035695
ethyl 4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butanoate;hydroiodide
CID 111025673
methyl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111063956

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,1-dimethyl-3-(3-methylsulfanylpropyl)guanidine?
The IUPAC name of 2-benzyl-1,1-dimethyl-3-(3-methylsulfanylpropyl)guanidine (CID 111492828) is 2-benzyl-1,1-dimethyl-3-(3-methylsulfanylpropyl)guanidine.
What is the SMILES notation for 2-benzyl-1,1-dimethyl-3-(3-methylsulfanylpropyl)guanidine?
The canonical SMILES for 2-benzyl-1,1-dimethyl-3-(3-methylsulfanylpropyl)guanidine is CSCCCN/C(=N/Cc1ccccc1)N(C)C.
What is the InChIKey of 2-benzyl-1,1-dimethyl-3-(3-methylsulfanylpropyl)guanidine?
The InChIKey is DTHGYINSJCFWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3S/c1-17(2)14(15-10-7-11-18-3)16-12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H,15,16).
What are the key properties of 2-benzyl-1,1-dimethyl-3-(3-methylsulfanylpropyl)guanidine?
2-benzyl-1,1-dimethyl-3-(3-methylsulfanylpropyl)guanidine has a molecular weight of 265.43 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,1-dimethyl-3-(3-methylsulfanylpropyl)guanidine is sourced from PubChem (CID 111492828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).