1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine

C17H25BrN4O2S — CID 111922697

IUPAC1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine
SMILESC/N=C(\NCC1CCS(=O)(=O)C1)NC1CCN(c2ccccc2Br)C1
InChIInChI=1S/C17H25BrN4O2S/c1-19-17(20-10-13-7-9-25(23,24)12-13)21-14-6-8-22(11-14)16-5-3-2-4-15(16)18/h2-5,13-14H,6-12H2,1H3,(H2,19,20,21)
InChIKeyGCHPRGYANMYCAK-UHFFFAOYSA-N
MW429.38 g/mol
LogP1.63
Rot. Bonds4

About 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine

1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine (PubChem CID 111922697) has the molecular formula C17H25BrN4O2S and a molecular weight of 429.38 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine
PubChem CID111922697
Molecular FormulaC17H25BrN4O2S
Molecular Weight429.38 g/mol
Exact Mass428.09
IUPAC Name1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine
SMILESC/N=C(\NCC1CCS(=O)(=O)C1)NC1CCN(c2ccccc2Br)C1
InChIInChI=1S/C17H25BrN4O2S/c1-19-17(20-10-13-7-9-25(23,24)12-13)21-14-6-8-22(11-14)16-5-3-2-4-15(16)18/h2-5,13-14H,6-12H2,1H3,(H2,19,20,21)
InChIKeyGCHPRGYANMYCAK-UHFFFAOYSA-N
XLogP1.63
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 51.63
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'}

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Related Compounds

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine
CID 111921183
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine
CID 119155451
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111925636
2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111922581
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine
CID 111922525
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111922528
2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide
CID 119150786
2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide
CID 111922227
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111922527
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111922422
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111922649
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111922237

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine (CID 111922697) is 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine is C/N=C(\NCC1CCS(=O)(=O)C1)NC1CCN(c2ccccc2Br)C1.
What is the InChIKey of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine?
The InChIKey is GCHPRGYANMYCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN4O2S/c1-19-17(20-10-13-7-9-25(23,24)12-13)21-14-6-8-22(11-14)16-5-3-2-4-15(16)18/h2-5,13-14H,6-12H2,1H3,(H2,19,20,21).
What are the key properties of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine?
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine has a molecular weight of 429.38 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111922697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).