methyl 1-(3-bromo-4-carbamothioylphenyl)-4-methylpyrrolidine-3-carboxylate

C14H17BrN2O2S — CID 107277975

IUPACmethyl 1-(3-bromo-4-carbamothioylphenyl)-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(c2ccc(C(N)=S)c(Br)c2)CC1C
InChIInChI=1S/C14H17BrN2O2S/c1-8-6-17(7-11(8)14(18)19-2)9-3-4-10(13(16)20)12(15)5-9/h3-5,8,11H,6-7H2,1-2H3,(H2,16,20)
InChIKeyUYXNWUWIOVYNSD-UHFFFAOYSA-N
MW357.27 g/mol
LogP2.33
Rot. Bonds3

About methyl 1-(3-bromo-4-carbamothioylphenyl)-4-methylpyrrolidine-3-carboxylate

methyl 1-(3-bromo-4-carbamothioylphenyl)-4-methylpyrrolidine-3-carboxylate (PubChem CID 107277975) has the molecular formula C14H17BrN2O2S and a molecular weight of 357.27 g/mol. Its IUPAC name is methyl 1-(3-bromo-4-carbamothioylphenyl)-4-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromo-4-carbamothioylphenyl)-4-methylpyrrolidine-3-carboxylate
PubChem CID107277975
Molecular FormulaC14H17BrN2O2S
Molecular Weight357.27 g/mol
Exact Mass356.02
IUPAC Namemethyl 1-(3-bromo-4-carbamothioylphenyl)-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(c2ccc(C(N)=S)c(Br)c2)CC1C
InChIInChI=1S/C14H17BrN2O2S/c1-8-6-17(7-11(8)14(18)19-2)9-3-4-10(13(16)20)12(15)5-9/h3-5,8,11H,6-7H2,1-2H3,(H2,16,20)
InChIKeyUYXNWUWIOVYNSD-UHFFFAOYSA-N
XLogP2.33
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(3-bromo-4-carbamothioylphenyl)piperidine-3-carboxylate
CID 107278010
2-bromo-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarbothioamide
CID 107277995
methyl 1-(3-bromo-2-carbamothioylphenyl)-4-methylpyrrolidine-3-carboxylate
CID 114882581
methyl 1-(2-carbamothioyl-6-methylphenyl)-4-methylpyrrolidine-3-carboxylate
CID 107108447
2-bromo-4-(3-hydroxypyrrolidin-1-yl)benzenecarbothioamide
CID 107277757
methyl 1-(6-acetyl-3-pyridinyl)-4-methylpyrrolidine-3-carboxylate
CID 83126121
2-bromo-4-thiomorpholin-4-ylbenzenecarbothioamide
CID 107277311
2-bromo-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide
CID 107277398
2-bromo-4-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide
CID 107277380
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromobenzenecarbothioamide
CID 107277408
2-bromo-4-(4-tert-butylazepan-1-yl)benzenecarbothioamide
CID 107277858
2-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide
CID 107277787

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromo-4-carbamothioylphenyl)-4-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(3-bromo-4-carbamothioylphenyl)-4-methylpyrrolidine-3-carboxylate (CID 107277975) is methyl 1-(3-bromo-4-carbamothioylphenyl)-4-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3-bromo-4-carbamothioylphenyl)-4-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(3-bromo-4-carbamothioylphenyl)-4-methylpyrrolidine-3-carboxylate is COC(=O)C1CN(c2ccc(C(N)=S)c(Br)c2)CC1C.
What is the InChIKey of methyl 1-(3-bromo-4-carbamothioylphenyl)-4-methylpyrrolidine-3-carboxylate?
The InChIKey is UYXNWUWIOVYNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2S/c1-8-6-17(7-11(8)14(18)19-2)9-3-4-10(13(16)20)12(15)5-9/h3-5,8,11H,6-7H2,1-2H3,(H2,16,20).
What are the key properties of methyl 1-(3-bromo-4-carbamothioylphenyl)-4-methylpyrrolidine-3-carboxylate?
methyl 1-(3-bromo-4-carbamothioylphenyl)-4-methylpyrrolidine-3-carboxylate has a molecular weight of 357.27 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-bromo-4-carbamothioylphenyl)-4-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 107277975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).