1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

C22H32N4O2S2 — CID 111012365

IUPAC1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCCCS(=O)(=O)Cc1ccccc1)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C22H32N4O2S2/c1-23-22(24-12-8-16-30(27,28)18-19-9-3-2-4-10-19)25-17-20(21-11-7-15-29-21)26-13-5-6-14-26/h2-4,7,9-11,15,20H,5-6,8,12-14,16-18H2,1H3,(H2,23,24,25)
InChIKeyBWDDUBFDBJORRT-UHFFFAOYSA-N
MW448.66 g/mol
LogP3.06
Rot. Bonds10

About 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111012365) has the molecular formula C22H32N4O2S2 and a molecular weight of 448.66 g/mol. Its IUPAC name is 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111012365
Molecular FormulaC22H32N4O2S2
Molecular Weight448.66 g/mol
Exact Mass448.20
IUPAC Name1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCCCS(=O)(=O)Cc1ccccc1)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C22H32N4O2S2/c1-23-22(24-12-8-16-30(27,28)18-19-9-3-2-4-10-19)25-17-20(21-11-7-15-29-21)26-13-5-6-14-26/h2-4,7,9-11,15,20H,5-6,8,12-14,16-18H2,1H3,(H2,23,24,25)
InChIKeyBWDDUBFDBJORRT-UHFFFAOYSA-N
XLogP3.06
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.66
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-1-(3-methylsulfonylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012453
N-[3-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111012285
1-(2-benzylsulfinylethyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111760049
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111760032
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 111181073
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111417211
1-[7-(dimethylamino)heptyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011649
1-(3-benzylsulfonylpropyl)-3-(2-ethylbutyl)-2-methylguanidine
CID 111890633
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011618
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012725
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012715
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111321130

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (CID 111012365) is 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is C/N=C(/NCCCS(=O)(=O)Cc1ccccc1)NCC(c1cccs1)N1CCCC1.
What is the InChIKey of 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is BWDDUBFDBJORRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S2/c1-23-22(24-12-8-16-30(27,28)18-19-9-3-2-4-10-19)25-17-20(21-11-7-15-29-21)26-13-5-6-14-26/h2-4,7,9-11,15,20H,5-6,8,12-14,16-18H2,1H3,(H2,23,24,25).
What are the key properties of 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 448.66 g/mol, XLogP of 3.06, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111012365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).