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

C16H28N4O2S2 — CID 111012453

IUPAC2-methyl-1-(3-methylsulfonylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(\NCCCS(C)(=O)=O)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C16H28N4O2S2/c1-17-16(18-8-6-12-24(2,21)22)19-13-14(15-7-5-11-23-15)20-9-3-4-10-20/h5,7,11,14H,3-4,6,8-10,12-13H2,1-2H3,(H2,17,18,19)
InChIKeyMWBQYYVZOXDBTL-UHFFFAOYSA-N
MW372.56 g/mol
LogP1.48
Rot. Bonds8

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

2-methyl-1-(3-methylsulfonylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111012453) has the molecular formula C16H28N4O2S2 and a molecular weight of 372.56 g/mol. Its IUPAC name is 2-methyl-1-(3-methylsulfonylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylsulfonylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111012453
Molecular FormulaC16H28N4O2S2
Molecular Weight372.56 g/mol
Exact Mass372.17
IUPAC Name2-methyl-1-(3-methylsulfonylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(\NCCCS(C)(=O)=O)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C16H28N4O2S2/c1-17-16(18-8-6-12-24(2,21)22)19-13-14(15-7-5-11-23-15)20-9-3-4-10-20/h5,7,11,14H,3-4,6,8-10,12-13H2,1-2H3,(H2,17,18,19)
InChIKeyMWBQYYVZOXDBTL-UHFFFAOYSA-N
XLogP1.48
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 51.48
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

1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012365
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111760032
N-[3-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111012285
1-[7-(dimethylamino)heptyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011649
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-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111308914
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011618
cyclopentyl 4-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butanoate
CID 111827033
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111283703
1-(2-benzylsulfinylethyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111760049
1-tert-butyl-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 110966268

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylsulfonylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-methyl-1-(3-methylsulfonylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (CID 111012453) is 2-methyl-1-(3-methylsulfonylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-(3-methylsulfonylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-methyl-1-(3-methylsulfonylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is C/N=C(\NCCCS(C)(=O)=O)NCC(c1cccs1)N1CCCC1.
What is the InChIKey of 2-methyl-1-(3-methylsulfonylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is MWBQYYVZOXDBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S2/c1-17-16(18-8-6-12-24(2,21)22)19-13-14(15-7-5-11-23-15)20-9-3-4-10-20/h5,7,11,14H,3-4,6,8-10,12-13H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-(3-methylsulfonylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
2-methyl-1-(3-methylsulfonylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 372.56 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylsulfonylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111012453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).