2-fluoro-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide

C14H18FN3OS — CID 115368032

IUPAC2-fluoro-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
SMILESCN(CC(=O)N1CCCC1)c1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C14H18FN3OS/c1-17(9-13(19)18-6-2-3-7-18)10-4-5-11(14(16)20)12(15)8-10/h4-5,8H,2-3,6-7,9H2,1H3,(H2,16,20)
InChIKeyAIFLKZICCXNBDN-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.52
Rot. Bonds4

About 2-fluoro-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide

2-fluoro-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide (PubChem CID 115368032) has the molecular formula C14H18FN3OS and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-fluoro-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
PubChem CID115368032
Molecular FormulaC14H18FN3OS
Molecular Weight295.38 g/mol
Exact Mass295.12
IUPAC Name2-fluoro-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
SMILESCN(CC(=O)N1CCCC1)c1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C14H18FN3OS/c1-17(9-13(19)18-6-2-3-7-18)10-4-5-11(14(16)20)12(15)8-10/h4-5,8H,2-3,6-7,9H2,1H3,(H2,16,20)
InChIKeyAIFLKZICCXNBDN-UHFFFAOYSA-N
XLogP1.52
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(azepan-1-yl)-2-(3,4-difluoro-N-methylanilino)ethanone
CID 60572912
2-amino-5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzamide
CID 61440357
2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-propan-2-ylacetamide
CID 115368148
2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-ethylacetamide
CID 113295860
2-[methyl(naphthalen-2-yl)amino]-1-pyrrolidin-1-ylethanone
CID 78790285
2-[4-(aminomethyl)-N-methylanilino]-1-(azepan-1-yl)ethanone
CID 43275613
2-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzenecarbothioamide
CID 113295942
2-[3-(aminomethyl)-N-methylanilino]-1-pyrrolidin-1-ylethanone
CID 62969965
4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 55025728
3-fluoro-5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzaldehyde
CID 106529148
ethyl 2-(4-carbamothioyl-3-fluoro-N-propylanilino)acetate
CID 115368159
5-amino-2,4-difluoro-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 61108974

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide (CID 115368032) is 2-fluoro-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide is CN(CC(=O)N1CCCC1)c1ccc(C(N)=S)c(F)c1.
What is the InChIKey of 2-fluoro-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide?
The InChIKey is AIFLKZICCXNBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3OS/c1-17(9-13(19)18-6-2-3-7-18)10-4-5-11(14(16)20)12(15)8-10/h4-5,8H,2-3,6-7,9H2,1H3,(H2,16,20).
What are the key properties of 2-fluoro-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide?
2-fluoro-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide has a molecular weight of 295.38 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 115368032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).