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

C13H16F2N2O2S — CID 104761871

IUPAC3,5-difluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide
SMILESCOC1(CNc2c(F)cc(C(N)=S)cc2F)CCOC1
InChIInChI=1S/C13H16F2N2O2S/c1-18-13(2-3-19-7-13)6-17-11-9(14)4-8(12(16)20)5-10(11)15/h4-5,17H,2-3,6-7H2,1H3,(H2,16,20)
InChIKeyOQJDGZFSZFLTFP-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.82
Rot. Bonds5

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

3,5-difluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide (PubChem CID 104761871) has the molecular formula C13H16F2N2O2S and a molecular weight of 302.35 g/mol. Its IUPAC name is 3,5-difluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3,5-difluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide
PubChem CID104761871
Molecular FormulaC13H16F2N2O2S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name3,5-difluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide
SMILESCOC1(CNc2c(F)cc(C(N)=S)cc2F)CCOC1
InChIInChI=1S/C13H16F2N2O2S/c1-18-13(2-3-19-7-13)6-17-11-9(14)4-8(12(16)20)5-10(11)15/h4-5,17H,2-3,6-7H2,1H3,(H2,16,20)
InChIKeyOQJDGZFSZFLTFP-UHFFFAOYSA-N
XLogP1.82
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Fluoro-4-(2-methoxyethylamino)benzenecarbothioamide
CID 43657676
4-(3-Ethoxypropylamino)-3-fluorobenzenecarbothioamide
CID 43657827
3-Fluoro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide
CID 43657833
3-Fluoro-4-[1-(oxolan-2-yl)ethylamino]benzenecarbothioamide
CID 43657938
4-(2-Ethoxyethylamino)-3-fluorobenzenecarbothioamide
CID 43657970
4-(1,4-Dioxan-2-ylmethylamino)-3-fluorobenzenecarbothioamide
CID 54908397
4-(aminomethyl)-N-ethyl-2,6-difluoro-N-(oxolan-2-ylmethyl)aniline
CID 55146781
4-[Bis(2-methoxyethyl)amino]-3-fluorobenzenecarbothioamide
CID 61418884
4-[Ethyl(oxolan-2-ylmethyl)amino]-3-fluorobenzenecarbothioamide
CID 61435018
3-Fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzenecarbothioamide
CID 61436468
3-Fluoro-4-[2-methoxyethyl(3-methoxypropyl)amino]benzenecarbothioamide
CID 61572112
3-Fluoro-4-[2-(oxolan-2-yl)ethylamino]benzenecarbothioamide
CID 61786677

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 3,5-difluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide (CID 104761871) is 3,5-difluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 3,5-difluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 3,5-difluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide is COC1(CNc2c(F)cc(C(N)=S)cc2F)CCOC1.
What is the InChIKey of 3,5-difluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide?
The InChIKey is OQJDGZFSZFLTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2S/c1-18-13(2-3-19-7-13)6-17-11-9(14)4-8(12(16)20)5-10(11)15/h4-5,17H,2-3,6-7H2,1H3,(H2,16,20).
What are the key properties of 3,5-difluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide?
3,5-difluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide has a molecular weight of 302.35 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 104761871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).