1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

C19H31IN4O2S — CID 111832364

IUPAC1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)C(C)(C)C)NCc1ccc(N2CCCC2=O)cc1.I
InChIInChI=1S/C19H30N4O2S.HI/c1-19(2,3)26(25)13-11-21-18(20-4)22-14-15-7-9-16(10-8-15)23-12-5-6-17(23)24;/h7-10H,5-6,11-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyJPYRDLCDKZNVOO-UHFFFAOYSA-N
MW506.45 g/mol
LogP2.64
Rot. Bonds6

About 1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111832364) has the molecular formula C19H31IN4O2S and a molecular weight of 506.45 g/mol. Its IUPAC name is 1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111832364
Molecular FormulaC19H31IN4O2S
Molecular Weight506.45 g/mol
Exact Mass506.12
IUPAC Name1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)C(C)(C)C)NCc1ccc(N2CCCC2=O)cc1.I
InChIInChI=1S/C19H30N4O2S.HI/c1-19(2,3)26(25)13-11-21-18(20-4)22-14-15-7-9-16(10-8-15)23-12-5-6-17(23)24;/h7-10H,5-6,11-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyJPYRDLCDKZNVOO-UHFFFAOYSA-N
XLogP2.64
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.45
LogP ≤ 52.64
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413084
1-butyl-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111151603
2-methyl-1-[2-(4-methylphenyl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111601627
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412963
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111414178
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111414041
2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412475
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413047
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111386763
N-[4-[2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111413531
methyl 5-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111414019
2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413209

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111832364) is 1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCS(=O)C(C)(C)C)NCc1ccc(N2CCCC2=O)cc1.I.
What is the InChIKey of 1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is JPYRDLCDKZNVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2S.HI/c1-19(2,3)26(25)13-11-21-18(20-4)22-14-15-7-9-16(10-8-15)23-12-5-6-17(23)24;/h7-10H,5-6,11-14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 506.45 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111832364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).