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

C15H19F2N3S — CID 107934733

IUPAC4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,3-difluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(NC2CCN3CCCCC23)c(F)c1F
InChIInChI=1S/C15H19F2N3S/c16-13-9(15(18)21)4-5-11(14(13)17)19-10-6-8-20-7-2-1-3-12(10)20/h4-5,10,12,19H,1-3,6-8H2,(H2,18,21)
InChIKeyZDZVTOINRALNJB-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.64
Rot. Bonds3

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

4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,3-difluorobenzenecarbothioamide (PubChem CID 107934733) has the molecular formula C15H19F2N3S and a molecular weight of 311.40 g/mol. Its IUPAC name is 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,3-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,3-difluorobenzenecarbothioamide
PubChem CID107934733
Molecular FormulaC15H19F2N3S
Molecular Weight311.40 g/mol
Exact Mass311.13
IUPAC Name4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,3-difluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(NC2CCN3CCCCC23)c(F)c1F
InChIInChI=1S/C15H19F2N3S/c16-13-9(15(18)21)4-5-11(14(13)17)19-10-6-8-20-7-2-1-3-12(10)20/h4-5,10,12,19H,1-3,6-8H2,(H2,18,21)
InChIKeyZDZVTOINRALNJB-UHFFFAOYSA-N
XLogP2.64
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,3-difluorobenzenecarbothioamide?
The IUPAC name of 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,3-difluorobenzenecarbothioamide (CID 107934733) is 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,3-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,3-difluorobenzenecarbothioamide?
The canonical SMILES for 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,3-difluorobenzenecarbothioamide is NC(=S)c1ccc(NC2CCN3CCCCC23)c(F)c1F.
What is the InChIKey of 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,3-difluorobenzenecarbothioamide?
The InChIKey is ZDZVTOINRALNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3S/c16-13-9(15(18)21)4-5-11(14(13)17)19-10-6-8-20-7-2-1-3-12(10)20/h4-5,10,12,19H,1-3,6-8H2,(H2,18,21).
What are the key properties of 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,3-difluorobenzenecarbothioamide?
4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,3-difluorobenzenecarbothioamide has a molecular weight of 311.40 g/mol, XLogP of 2.64, 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-1-ylamino)-2,3-difluorobenzenecarbothioamide is sourced from PubChem (CID 107934733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).