1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-2-carbothioamide

C13H17BrN2OS — CID 65323152

IUPAC1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-2-carbothioamide
SMILESCOc1ccc(Br)c(CN2CCCC2C(N)=S)c1
InChIInChI=1S/C13H17BrN2OS/c1-17-10-4-5-11(14)9(7-10)8-16-6-2-3-12(16)13(15)18/h4-5,7,12H,2-3,6,8H2,1H3,(H2,15,18)
InChIKeyOPRWLVAMDPIBEE-UHFFFAOYSA-N
MW329.26 g/mol
LogP2.71
Rot. Bonds4

About 1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-2-carbothioamide

1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-2-carbothioamide (PubChem CID 65323152) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is 1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-2-carbothioamide.

Molecular Properties

Compound Name1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-2-carbothioamide
PubChem CID65323152
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-2-carbothioamide
SMILESCOc1ccc(Br)c(CN2CCCC2C(N)=S)c1
InChIInChI=1S/C13H17BrN2OS/c1-17-10-4-5-11(14)9(7-10)8-16-6-2-3-12(16)13(15)18/h4-5,7,12H,2-3,6,8H2,1H3,(H2,15,18)
InChIKeyOPRWLVAMDPIBEE-UHFFFAOYSA-N
XLogP2.71
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2-bromo-5-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
CID 77065239
1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-2-carbothioamide
CID 102876775
ethyl 1-[(2-bromo-5-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 115539044
[1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 65326810
(4aR,8aR)-1-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727810
[1-[(2-bromo-5-methoxyphenyl)methyl]azepan-2-yl]methanol
CID 116637167
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]-2-methylpropan-2-amine
CID 65322729
methyl 2-[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-2-yl]acetate
CID 65327147
1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine
CID 65326691
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115302526
1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide
CID 103046598
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 65322923

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-2-carbothioamide?
The IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-2-carbothioamide (CID 65323152) is 1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-2-carbothioamide.
What is the SMILES notation for 1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-2-carbothioamide?
The canonical SMILES for 1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-2-carbothioamide is COc1ccc(Br)c(CN2CCCC2C(N)=S)c1.
What is the InChIKey of 1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-2-carbothioamide?
The InChIKey is OPRWLVAMDPIBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-17-10-4-5-11(14)9(7-10)8-16-6-2-3-12(16)13(15)18/h4-5,7,12H,2-3,6,8H2,1H3,(H2,15,18).
What are the key properties of 1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-2-carbothioamide?
1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-2-carbothioamide has a molecular weight of 329.26 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-2-carbothioamide is sourced from PubChem (CID 65323152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).