2-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide

C13H16BrFN2O2S — CID 107535486

IUPAC2-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
SMILESCOC1CN(c2ccc(C(N)=S)c(Br)c2F)CC1OC
InChIInChI=1S/C13H16BrFN2O2S/c1-18-9-5-17(6-10(9)19-2)8-4-3-7(13(16)20)11(14)12(8)15/h3-4,9-10H,5-6H2,1-2H3,(H2,16,20)
InChIKeyMXFFULPVDPOINB-UHFFFAOYSA-N
MW363.25 g/mol
LogP2.07
Rot. Bonds4

About 2-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide

2-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide (PubChem CID 107535486) has the molecular formula C13H16BrFN2O2S and a molecular weight of 363.25 g/mol. Its IUPAC name is 2-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
PubChem CID107535486
Molecular FormulaC13H16BrFN2O2S
Molecular Weight363.25 g/mol
Exact Mass362.01
IUPAC Name2-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
SMILESCOC1CN(c2ccc(C(N)=S)c(Br)c2F)CC1OC
InChIInChI=1S/C13H16BrFN2O2S/c1-18-9-5-17(6-10(9)19-2)8-4-3-7(13(16)20)11(14)12(8)15/h3-4,9-10H,5-6H2,1-2H3,(H2,16,20)
InChIKeyMXFFULPVDPOINB-UHFFFAOYSA-N
XLogP2.07
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 52.07
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

2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide
CID 107535472
2-bromo-4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107535489
2-bromo-4-(2,6-dimethylthiomorpholin-4-yl)-3-fluorobenzenecarbothioamide
CID 107535152
2-bromo-3-fluoro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide
CID 107535349
2-bromo-4-(4-ethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107534771
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromo-3-fluorobenzenecarbothioamide
CID 107534726
1-(3-bromo-4-carbamothioyl-2-fluorophenyl)-N-methylpiperidine-3-carboxamide
CID 107535479
2-bromo-3-fluoro-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 107535450
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid
CID 107540548
2-bromo-3-fluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 107535468
2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorobenzenecarbothioamide
CID 107535507
2,3-difluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 107935037

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide?
The IUPAC name of 2-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide (CID 107535486) is 2-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide is COC1CN(c2ccc(C(N)=S)c(Br)c2F)CC1OC.
What is the InChIKey of 2-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide?
The InChIKey is MXFFULPVDPOINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O2S/c1-18-9-5-17(6-10(9)19-2)8-4-3-7(13(16)20)11(14)12(8)15/h3-4,9-10H,5-6H2,1-2H3,(H2,16,20).
What are the key properties of 2-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide?
2-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide has a molecular weight of 363.25 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 107535486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).