4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-bromo-3-fluorobenzenecarbothioamide

C15H19BrFN3S — CID 107535298

IUPAC4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-bromo-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(NC2CCN3CCCC3C2)c(F)c1Br
InChIInChI=1S/C15H19BrFN3S/c16-13-11(15(18)21)3-4-12(14(13)17)19-9-5-7-20-6-1-2-10(20)8-9/h3-4,9-10,19H,1-2,5-8H2,(H2,18,21)
InChIKeyMSLUELZXBIFOCO-UHFFFAOYSA-N
MW372.31 g/mol
LogP3.26
Rot. Bonds3

About 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-bromo-3-fluorobenzenecarbothioamide

4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-bromo-3-fluorobenzenecarbothioamide (PubChem CID 107535298) has the molecular formula C15H19BrFN3S and a molecular weight of 372.31 g/mol. Its IUPAC name is 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-bromo-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-bromo-3-fluorobenzenecarbothioamide
PubChem CID107535298
Molecular FormulaC15H19BrFN3S
Molecular Weight372.31 g/mol
Exact Mass371.05
IUPAC Name4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-bromo-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(NC2CCN3CCCC3C2)c(F)c1Br
InChIInChI=1S/C15H19BrFN3S/c16-13-11(15(18)21)3-4-12(14(13)17)19-9-5-7-20-6-1-2-10(20)8-9/h3-4,9-10,19H,1-2,5-8H2,(H2,18,21)
InChIKeyMSLUELZXBIFOCO-UHFFFAOYSA-N
XLogP3.26
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 53.26
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-4-(cyclooctylamino)-3-fluorobenzenecarbothioamide
CID 107534533
2-bromo-4-[(4-ethylcyclohexyl)amino]-3-fluorobenzenecarbothioamide
CID 107534819
2,3-difluoro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzenecarbothioamide
CID 107934738
N-(4-bromo-2,3-dichlorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 107787830
4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,3-difluorobenzenecarbothioamide
CID 107934733
2-bromo-4-[(1,2-dimethylpiperidin-4-yl)amino]-3-fluorobenzoic acid
CID 107540427
2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide
CID 107934668
2-bromo-3-fluoro-4-[(2-phenylcyclopropyl)amino]benzenecarbothioamide
CID 107534973
2-bromo-3-fluoro-4-[(1-methylpiperidin-2-yl)methylamino]benzenecarbothioamide
CID 107534968
2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide
CID 107534526
2-bromo-4-(cyclopropylamino)-3-fluorobenzoic acid
CID 107539912
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2-bromo-5-fluorobenzamide
CID 112729017

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-bromo-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-bromo-3-fluorobenzenecarbothioamide (CID 107535298) is 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-bromo-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-bromo-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-bromo-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(NC2CCN3CCCC3C2)c(F)c1Br.
What is the InChIKey of 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-bromo-3-fluorobenzenecarbothioamide?
The InChIKey is MSLUELZXBIFOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFN3S/c16-13-11(15(18)21)3-4-12(14(13)17)19-9-5-7-20-6-1-2-10(20)8-9/h3-4,9-10,19H,1-2,5-8H2,(H2,18,21).
What are the key properties of 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-bromo-3-fluorobenzenecarbothioamide?
4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-bromo-3-fluorobenzenecarbothioamide has a molecular weight of 372.31 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-bromo-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 107535298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).