2,3-difluoro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzenecarbothioamide

C14H17F2N3S — CID 107934738

IUPAC2,3-difluoro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NC2CCN3CCCC23)c(F)c1F
InChIInChI=1S/C14H17F2N3S/c15-12-8(14(17)20)3-4-10(13(12)16)18-9-5-7-19-6-1-2-11(9)19/h3-4,9,11,18H,1-2,5-7H2,(H2,17,20)
InChIKeyVWMXAHZXAPCTKW-UHFFFAOYSA-N
MW297.37 g/mol
LogP2.25
Rot. Bonds3

About 2,3-difluoro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzenecarbothioamide

2,3-difluoro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzenecarbothioamide (PubChem CID 107934738) has the molecular formula C14H17F2N3S and a molecular weight of 297.37 g/mol. Its IUPAC name is 2,3-difluoro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzenecarbothioamide
PubChem CID107934738
Molecular FormulaC14H17F2N3S
Molecular Weight297.37 g/mol
Exact Mass297.11
IUPAC Name2,3-difluoro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NC2CCN3CCCC23)c(F)c1F
InChIInChI=1S/C14H17F2N3S/c15-12-8(14(17)20)3-4-10(13(12)16)18-9-5-7-19-6-1-2-11(9)19/h3-4,9,11,18H,1-2,5-7H2,(H2,17,20)
InChIKeyVWMXAHZXAPCTKW-UHFFFAOYSA-N
XLogP2.25
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 52.25
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 2,3-difluoro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzenecarbothioamide (CID 107934738) is 2,3-difluoro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzenecarbothioamide is NC(=S)c1ccc(NC2CCN3CCCC23)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzenecarbothioamide?
The InChIKey is VWMXAHZXAPCTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3S/c15-12-8(14(17)20)3-4-10(13(12)16)18-9-5-7-19-6-1-2-11(9)19/h3-4,9,11,18H,1-2,5-7H2,(H2,17,20).
What are the key properties of 2,3-difluoro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzenecarbothioamide?
2,3-difluoro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzenecarbothioamide has a molecular weight of 297.37 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzenecarbothioamide is sourced from PubChem (CID 107934738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).