4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide

C13H17FN2OS — CID 82738639

IUPAC4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1cc(C(N)=S)ccc1F)C1CCOC1
InChIInChI=1S/C13H17FN2OS/c1-16(11-4-5-17-8-11)7-10-6-9(13(15)18)2-3-12(10)14/h2-3,6,11H,4-5,7-8H2,1H3,(H2,15,18)
InChIKeyBGNGKKUTBPVTBZ-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.68
Rot. Bonds4

About 4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide

4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide (PubChem CID 82738639) has the molecular formula C13H17FN2OS and a molecular weight of 268.36 g/mol. Its IUPAC name is 4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide
PubChem CID82738639
Molecular FormulaC13H17FN2OS
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC Name4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1cc(C(N)=S)ccc1F)C1CCOC1
InChIInChI=1S/C13H17FN2OS/c1-16(11-4-5-17-8-11)7-10-6-9(13(15)18)2-3-12(10)14/h2-3,6,11H,4-5,7-8H2,1H3,(H2,15,18)
InChIKeyBGNGKKUTBPVTBZ-UHFFFAOYSA-N
XLogP1.68
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.68
H-Bond Donors ≤ 51
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 4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide (CID 82738639) is 4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide is CN(Cc1cc(C(N)=S)ccc1F)C1CCOC1.
What is the InChIKey of 4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide?
The InChIKey is BGNGKKUTBPVTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2OS/c1-16(11-4-5-17-8-11)7-10-6-9(13(15)18)2-3-12(10)14/h2-3,6,11H,4-5,7-8H2,1H3,(H2,15,18).
What are the key properties of 4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide?
4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide has a molecular weight of 268.36 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 82738639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).