2-fluoro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide

C12H15FN2O2S2 — CID 115368199

IUPAC2-fluoro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide
SMILESCC1(Nc2ccc(C(N)=S)c(F)c2)CCS(=O)(=O)C1
InChIInChI=1S/C12H15FN2O2S2/c1-12(4-5-19(16,17)7-12)15-8-2-3-9(11(14)18)10(13)6-8/h2-3,6,15H,4-5,7H2,1H3,(H2,14,18)
InChIKeyOXFNVZZVUVKKNS-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.45
Rot. Bonds3

About 2-fluoro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide

2-fluoro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide (PubChem CID 115368199) has the molecular formula C12H15FN2O2S2 and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-fluoro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide
PubChem CID115368199
Molecular FormulaC12H15FN2O2S2
Molecular Weight302.40 g/mol
Exact Mass302.06
IUPAC Name2-fluoro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide
SMILESCC1(Nc2ccc(C(N)=S)c(F)c2)CCS(=O)(=O)C1
InChIInChI=1S/C12H15FN2O2S2/c1-12(4-5-19(16,17)7-12)15-8-2-3-9(11(14)18)10(13)6-8/h2-3,6,15H,4-5,7H2,1H3,(H2,14,18)
InChIKeyOXFNVZZVUVKKNS-UHFFFAOYSA-N
XLogP1.45
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
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 2-fluoro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide (CID 115368199) is 2-fluoro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide is CC1(Nc2ccc(C(N)=S)c(F)c2)CCS(=O)(=O)C1.
What is the InChIKey of 2-fluoro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide?
The InChIKey is OXFNVZZVUVKKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2S2/c1-12(4-5-19(16,17)7-12)15-8-2-3-9(11(14)18)10(13)6-8/h2-3,6,15H,4-5,7H2,1H3,(H2,14,18).
What are the key properties of 2-fluoro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide?
2-fluoro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide has a molecular weight of 302.40 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 115368199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).