2-methyl-1-(3-phenylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine

C19H32N4S — CID 111018217

IUPAC2-methyl-1-(3-phenylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCCCSc2ccccc2)CC1
InChIInChI=1S/C19H32N4S/c1-3-13-23-14-10-17(11-15-23)22-19(20-2)21-12-7-16-24-18-8-5-4-6-9-18/h4-6,8-9,17H,3,7,10-16H2,1-2H3,(H2,20,21,22)
InChIKeySCXFQQYPBWXFBC-UHFFFAOYSA-N
MW348.56 g/mol
LogP3.21
Rot. Bonds8

About 2-methyl-1-(3-phenylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine

2-methyl-1-(3-phenylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111018217) has the molecular formula C19H32N4S and a molecular weight of 348.56 g/mol. Its IUPAC name is 2-methyl-1-(3-phenylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-phenylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111018217
Molecular FormulaC19H32N4S
Molecular Weight348.56 g/mol
Exact Mass348.23
IUPAC Name2-methyl-1-(3-phenylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCCCSc2ccccc2)CC1
InChIInChI=1S/C19H32N4S/c1-3-13-23-14-10-17(11-15-23)22-19(20-2)21-12-7-16-24-18-8-5-4-6-9-18/h4-6,8-9,17H,3,7,10-16H2,1-2H3,(H2,20,21,22)
InChIKeySCXFQQYPBWXFBC-UHFFFAOYSA-N
XLogP3.21
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.56
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-cyclopentyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine
CID 110990963
2-methyl-1-(3-phenylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018452
1-(3-anilinopropyl)-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017764
2-methyl-1-[4-(4-phenylpiperazin-1-yl)butyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017977
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110987009
2-methyl-1-(4-methylsulfanylbutyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111791593
2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111827226
1-(2,2-diphenylethyl)-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019164
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111827235
2-methyl-1-[4-(4-methylphenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017602
2-methyl-1-(2-naphthalen-1-ylethyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111017595
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019565

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-phenylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 2-methyl-1-(3-phenylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine (CID 111018217) is 2-methyl-1-(3-phenylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-methyl-1-(3-phenylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-methyl-1-(3-phenylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/C)NCCCSc2ccccc2)CC1.
What is the InChIKey of 2-methyl-1-(3-phenylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is SCXFQQYPBWXFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4S/c1-3-13-23-14-10-17(11-15-23)22-19(20-2)21-12-7-16-24-18-8-5-4-6-9-18/h4-6,8-9,17H,3,7,10-16H2,1-2H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-(3-phenylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine?
2-methyl-1-(3-phenylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 348.56 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-phenylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111018217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).