2-bromo-3-fluoro-4-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide

C15H21BrFN3S — CID 107535077

IUPAC2-bromo-3-fluoro-4-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide
SMILESCC(CNc1ccc(C(N)=S)c(Br)c1F)CN1CCCC1
InChIInChI=1S/C15H21BrFN3S/c1-10(9-20-6-2-3-7-20)8-19-12-5-4-11(15(18)21)13(16)14(12)17/h4-5,10,19H,2-3,6-9H2,1H3,(H2,18,21)
InChIKeyNYFNUHCOESYPBG-UHFFFAOYSA-N
MW374.32 g/mol
LogP3.37
Rot. Bonds6

About 2-bromo-3-fluoro-4-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide

2-bromo-3-fluoro-4-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide (PubChem CID 107535077) has the molecular formula C15H21BrFN3S and a molecular weight of 374.32 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide
PubChem CID107535077
Molecular FormulaC15H21BrFN3S
Molecular Weight374.32 g/mol
Exact Mass373.06
IUPAC Name2-bromo-3-fluoro-4-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide
SMILESCC(CNc1ccc(C(N)=S)c(Br)c1F)CN1CCCC1
InChIInChI=1S/C15H21BrFN3S/c1-10(9-20-6-2-3-7-20)8-19-12-5-4-11(15(18)21)13(16)14(12)17/h4-5,10,19H,2-3,6-9H2,1H3,(H2,18,21)
InChIKeyNYFNUHCOESYPBG-UHFFFAOYSA-N
XLogP3.37
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-fluoro-4-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide
CID 107534845
2,3-difluoro-4-(2-pyrrolidin-1-ylpropylamino)benzenecarbothioamide
CID 107935151
2-bromo-3-fluoro-4-[(1-methylpiperidin-2-yl)methylamino]benzenecarbothioamide
CID 107534968
2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide
CID 107534476
2-bromo-3-fluoro-4-(2-pyrrolidin-1-ylpropylamino)benzoic acid
CID 107540424
2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107534736
2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid
CID 107539913
2-bromo-3-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide
CID 107535324
2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-cyclopropylacetamide
CID 107534710
2-bromo-3-fluoro-4-[(1-methylcyclohexyl)amino]benzenecarbothioamide
CID 107534989
2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-tert-butylacetamide
CID 107535302
2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]-3-fluorobenzenecarbothioamide
CID 106010367

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide (CID 107535077) is 2-bromo-3-fluoro-4-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide is CC(CNc1ccc(C(N)=S)c(Br)c1F)CN1CCCC1.
What is the InChIKey of 2-bromo-3-fluoro-4-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide?
The InChIKey is NYFNUHCOESYPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFN3S/c1-10(9-20-6-2-3-7-20)8-19-12-5-4-11(15(18)21)13(16)14(12)17/h4-5,10,19H,2-3,6-9H2,1H3,(H2,18,21).
What are the key properties of 2-bromo-3-fluoro-4-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide?
2-bromo-3-fluoro-4-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide has a molecular weight of 374.32 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide is sourced from PubChem (CID 107535077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).