2-bromo-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-fluorobenzenecarbothioamide

C14H19BrFN3S — CID 107535065

IUPAC2-bromo-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-fluorobenzenecarbothioamide
SMILESCN(C)CC1CCCN1c1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C14H19BrFN3S/c1-18(2)8-9-4-3-7-19(9)11-6-5-10(14(17)20)12(15)13(11)16/h5-6,9H,3-4,7-8H2,1-2H3,(H2,17,20)
InChIKeyFYIIFOMODKRPHX-UHFFFAOYSA-N
MW360.30 g/mol
LogP2.75
Rot. Bonds4

About 2-bromo-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-fluorobenzenecarbothioamide

2-bromo-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-fluorobenzenecarbothioamide (PubChem CID 107535065) has the molecular formula C14H19BrFN3S and a molecular weight of 360.30 g/mol. Its IUPAC name is 2-bromo-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-fluorobenzenecarbothioamide
PubChem CID107535065
Molecular FormulaC14H19BrFN3S
Molecular Weight360.30 g/mol
Exact Mass359.05
IUPAC Name2-bromo-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-fluorobenzenecarbothioamide
SMILESCN(C)CC1CCCN1c1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C14H19BrFN3S/c1-18(2)8-9-4-3-7-19(9)11-6-5-10(14(17)20)12(15)13(11)16/h5-6,9H,3-4,7-8H2,1-2H3,(H2,17,20)
InChIKeyFYIIFOMODKRPHX-UHFFFAOYSA-N
XLogP2.75
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 52.75
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

4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-bromo-3-fluorobenzenecarbothioamide
CID 107535460
4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-fluorobenzenecarbothioamide
CID 115368282
2,3-difluoro-4-(2-propylpiperidin-1-yl)benzenecarbothioamide
CID 107935188
2-bromo-4-(4-ethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107534771
2,3-difluoro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide
CID 107934597
2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-4-fluorobenzenecarbothioamide
CID 64764316
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,3-difluorobenzenecarbothioamide
CID 107935053
2-bromo-3-fluoro-4-(2-propylpiperidin-1-yl)benzenecarboximidamide
CID 107536563
[4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-fluorophenyl]methanol
CID 62887739
1-[1-[4-(aminomethyl)-2-fluorophenyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 62885527
1-(3-bromo-4-carbamothioyl-2-fluorophenyl)-N-methylpiperidine-3-carboxamide
CID 107535479
4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-fluorobenzenecarboximidamide
CID 62887717

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-fluorobenzenecarbothioamide?
The IUPAC name of 2-bromo-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-fluorobenzenecarbothioamide (CID 107535065) is 2-bromo-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 2-bromo-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-fluorobenzenecarbothioamide is CN(C)CC1CCCN1c1ccc(C(N)=S)c(Br)c1F.
What is the InChIKey of 2-bromo-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-fluorobenzenecarbothioamide?
The InChIKey is FYIIFOMODKRPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFN3S/c1-18(2)8-9-4-3-7-19(9)11-6-5-10(14(17)20)12(15)13(11)16/h5-6,9H,3-4,7-8H2,1-2H3,(H2,17,20).
What are the key properties of 2-bromo-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-fluorobenzenecarbothioamide?
2-bromo-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-fluorobenzenecarbothioamide has a molecular weight of 360.30 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 107535065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).