4-[(1,1-dioxothiolan-3-yl)methylamino]-2,3-difluorobenzenecarbothioamide

C12H14F2N2O2S2 — CID 107934889

IUPAC4-[(1,1-dioxothiolan-3-yl)methylamino]-2,3-difluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(NCC2CCS(=O)(=O)C2)c(F)c1F
InChIInChI=1S/C12H14F2N2O2S2/c13-10-8(12(15)19)1-2-9(11(10)14)16-5-7-3-4-20(17,18)6-7/h1-2,7,16H,3-6H2,(H2,15,19)
InChIKeyBLSJPLKALHPYPE-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.45
Rot. Bonds4

About 4-[(1,1-dioxothiolan-3-yl)methylamino]-2,3-difluorobenzenecarbothioamide

4-[(1,1-dioxothiolan-3-yl)methylamino]-2,3-difluorobenzenecarbothioamide (PubChem CID 107934889) has the molecular formula C12H14F2N2O2S2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)methylamino]-2,3-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)methylamino]-2,3-difluorobenzenecarbothioamide
PubChem CID107934889
Molecular FormulaC12H14F2N2O2S2
Molecular Weight320.39 g/mol
Exact Mass320.05
IUPAC Name4-[(1,1-dioxothiolan-3-yl)methylamino]-2,3-difluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(NCC2CCS(=O)(=O)C2)c(F)c1F
InChIInChI=1S/C12H14F2N2O2S2/c13-10-8(12(15)19)1-2-9(11(10)14)16-5-7-3-4-20(17,18)6-7/h1-2,7,16H,3-6H2,(H2,15,19)
InChIKeyBLSJPLKALHPYPE-UHFFFAOYSA-N
XLogP1.45
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1,1-dioxothiolan-3-yl)methylamino]-2,3-difluorobenzenecarbothioamide?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)methylamino]-2,3-difluorobenzenecarbothioamide (CID 107934889) is 4-[(1,1-dioxothiolan-3-yl)methylamino]-2,3-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)methylamino]-2,3-difluorobenzenecarbothioamide?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)methylamino]-2,3-difluorobenzenecarbothioamide is NC(=S)c1ccc(NCC2CCS(=O)(=O)C2)c(F)c1F.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)methylamino]-2,3-difluorobenzenecarbothioamide?
The InChIKey is BLSJPLKALHPYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2S2/c13-10-8(12(15)19)1-2-9(11(10)14)16-5-7-3-4-20(17,18)6-7/h1-2,7,16H,3-6H2,(H2,15,19).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)methylamino]-2,3-difluorobenzenecarbothioamide?
4-[(1,1-dioxothiolan-3-yl)methylamino]-2,3-difluorobenzenecarbothioamide has a molecular weight of 320.39 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)methylamino]-2,3-difluorobenzenecarbothioamide is sourced from PubChem (CID 107934889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).