3,5-difluoro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzenecarbothioamide

C12H13F2N3OS — CID 81286279

IUPAC3,5-difluoro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzenecarbothioamide
SMILESNC(=S)c1cc(F)c(NCC2CCC(=O)N2)c(F)c1
InChIInChI=1S/C12H13F2N3OS/c13-8-3-6(12(15)19)4-9(14)11(8)16-5-7-1-2-10(18)17-7/h3-4,7,16H,1-2,5H2,(H2,15,19)(H,17,18)
InChIKeyZUNJGEDHEBQLJV-UHFFFAOYSA-N
MW285.32 g/mol
LogP1.29
Rot. Bonds4

About 3,5-difluoro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzenecarbothioamide

3,5-difluoro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzenecarbothioamide (PubChem CID 81286279) has the molecular formula C12H13F2N3OS and a molecular weight of 285.32 g/mol. Its IUPAC name is 3,5-difluoro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3,5-difluoro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzenecarbothioamide
PubChem CID81286279
Molecular FormulaC12H13F2N3OS
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name3,5-difluoro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzenecarbothioamide
SMILESNC(=S)c1cc(F)c(NCC2CCC(=O)N2)c(F)c1
InChIInChI=1S/C12H13F2N3OS/c13-8-3-6(12(15)19)4-9(14)11(8)16-5-7-1-2-10(18)17-7/h3-4,7,16H,1-2,5H2,(H2,15,19)(H,17,18)
InChIKeyZUNJGEDHEBQLJV-UHFFFAOYSA-N
XLogP1.29
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.29
H-Bond Donors ≤ 53
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 3,5-difluoro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 3,5-difluoro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzenecarbothioamide (CID 81286279) is 3,5-difluoro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 3,5-difluoro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 3,5-difluoro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzenecarbothioamide is NC(=S)c1cc(F)c(NCC2CCC(=O)N2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzenecarbothioamide?
The InChIKey is ZUNJGEDHEBQLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3OS/c13-8-3-6(12(15)19)4-9(14)11(8)16-5-7-1-2-10(18)17-7/h3-4,7,16H,1-2,5H2,(H2,15,19)(H,17,18).
What are the key properties of 3,5-difluoro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzenecarbothioamide?
3,5-difluoro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzenecarbothioamide has a molecular weight of 285.32 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 81286279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).