2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-3-ylethyl)guanidine

C18H24N4S — CID 111677222

IUPAC2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-3-ylethyl)guanidine
SMILESC/N=C(\NCCc1cccnc1)NCC(C)Sc1ccccc1
InChIInChI=1S/C18H24N4S/c1-15(23-17-8-4-3-5-9-17)13-22-18(19-2)21-12-10-16-7-6-11-20-14-16/h3-9,11,14-15H,10,12-13H2,1-2H3,(H2,19,21,22)
InChIKeyLVUWFPYUVQNZED-UHFFFAOYSA-N
MW328.49 g/mol
LogP2.97
Rot. Bonds7

About 2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-3-ylethyl)guanidine

2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-3-ylethyl)guanidine (PubChem CID 111677222) has the molecular formula C18H24N4S and a molecular weight of 328.49 g/mol. Its IUPAC name is 2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-3-ylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-3-ylethyl)guanidine
PubChem CID111677222
Molecular FormulaC18H24N4S
Molecular Weight328.49 g/mol
Exact Mass328.17
IUPAC Name2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-3-ylethyl)guanidine
SMILESC/N=C(\NCCc1cccnc1)NCC(C)Sc1ccccc1
InChIInChI=1S/C18H24N4S/c1-15(23-17-8-4-3-5-9-17)13-22-18(19-2)21-12-10-16-7-6-11-20-14-16/h3-9,11,14-15H,10,12-13H2,1-2H3,(H2,19,21,22)
InChIKeyLVUWFPYUVQNZED-UHFFFAOYSA-N
XLogP2.97
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111496099
2-methyl-1-(3-phenylpropyl)-3-(2-pyridin-3-ylethyl)guanidine
CID 111199624
2-methyl-1-(2-phenylsulfanylpropyl)-3-propylguanidine
CID 111496120
1-(2-ethylbutyl)-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111891206
2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-(2-pyridin-3-ylethyl)guanidine
CID 111326488
1-butyl-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111496077
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111248196
2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111496171
1-(2-cyclopropylethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111986414
2-methyl-1-(5-methylhexan-2-yl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111204101
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111361148
N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]propanamide
CID 111676950

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-3-ylethyl)guanidine?
The IUPAC name of 2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-3-ylethyl)guanidine (CID 111677222) is 2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-3-ylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-3-ylethyl)guanidine?
The canonical SMILES for 2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-3-ylethyl)guanidine is C/N=C(\NCCc1cccnc1)NCC(C)Sc1ccccc1.
What is the InChIKey of 2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-3-ylethyl)guanidine?
The InChIKey is LVUWFPYUVQNZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4S/c1-15(23-17-8-4-3-5-9-17)13-22-18(19-2)21-12-10-16-7-6-11-20-14-16/h3-9,11,14-15H,10,12-13H2,1-2H3,(H2,19,21,22).
What are the key properties of 2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-3-ylethyl)guanidine?
2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-3-ylethyl)guanidine has a molecular weight of 328.49 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-3-ylethyl)guanidine is sourced from PubChem (CID 111677222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).