2-(2-methylprop-2-enyl)-1-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine

C14H22N4O2S2 — CID 120973075

IUPAC2-(2-methylprop-2-enyl)-1-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine
SMILESC=C(C)C/N=C(\N)NCC1CCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C14H22N4O2S2/c1-11(2)8-16-14(15)17-9-12-5-6-18(10-12)22(19,20)13-4-3-7-21-13/h3-4,7,12H,1,5-6,8-10H2,2H3,(H3,15,16,17)
InChIKeyNGNXOLWTQYLWMG-UHFFFAOYSA-N
MW342.49 g/mol
LogP1.24
Rot. Bonds6

About 2-(2-methylprop-2-enyl)-1-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine

2-(2-methylprop-2-enyl)-1-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 120973075) has the molecular formula C14H22N4O2S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is 2-(2-methylprop-2-enyl)-1-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-(2-methylprop-2-enyl)-1-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine
PubChem CID120973075
Molecular FormulaC14H22N4O2S2
Molecular Weight342.49 g/mol
Exact Mass342.12
IUPAC Name2-(2-methylprop-2-enyl)-1-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine
SMILESC=C(C)C/N=C(\N)NCC1CCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C14H22N4O2S2/c1-11(2)8-16-14(15)17-9-12-5-6-18(10-12)22(19,20)13-4-3-7-21-13/h3-4,7,12H,1,5-6,8-10H2,2H3,(H3,15,16,17)
InChIKeyNGNXOLWTQYLWMG-UHFFFAOYSA-N
XLogP1.24
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(cyclobutylmethyl)-2-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine
CID 120973103
1-tert-butyl-2-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 120973090
N-[[(3R)-1-thiophen-2-ylsulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210607
1-thiophen-2-ylsulfonylpyrrolidin-3-amine
CID 62069517
4-ethyl-1-thiophen-2-ylsulfonylpiperidine
CID 129259597
N-[(4-methylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 4810492
(3R)-N-[(4-methylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 7410118
N,N-dimethyl-4-[(thiophen-2-ylsulfonylamino)methyl]piperidine-1-sulfonamide
CID 131702793
(4-methyl-1-thiophen-2-ylsulfonylpiperidin-3-yl)methanamine
CID 114960944
N-methoxy-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51279399
(3R)-N-propyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802331
3-methyl-1-thiophen-2-ylsulfonylpiperidin-4-amine;hydrochloride
CID 119984000

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enyl)-1-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 2-(2-methylprop-2-enyl)-1-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine (CID 120973075) is 2-(2-methylprop-2-enyl)-1-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 2-(2-methylprop-2-enyl)-1-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 2-(2-methylprop-2-enyl)-1-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine is C=C(C)C/N=C(\N)NCC1CCN(S(=O)(=O)c2cccs2)C1.
What is the InChIKey of 2-(2-methylprop-2-enyl)-1-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is NGNXOLWTQYLWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S2/c1-11(2)8-16-14(15)17-9-12-5-6-18(10-12)22(19,20)13-4-3-7-21-13/h3-4,7,12H,1,5-6,8-10H2,2H3,(H3,15,16,17).
What are the key properties of 2-(2-methylprop-2-enyl)-1-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine?
2-(2-methylprop-2-enyl)-1-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 342.49 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enyl)-1-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 120973075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).