4-[bis(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide

C13H18F2N2O2S — CID 81286261

IUPAC4-[bis(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide
SMILESCOCCN(CCOC)c1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C13H18F2N2O2S/c1-18-5-3-17(4-6-19-2)12-10(14)7-9(13(16)20)8-11(12)15/h7-8H,3-6H2,1-2H3,(H2,16,20)
InChIKeyOYCCOOLHLWTNNM-UHFFFAOYSA-N
MW304.36 g/mol
LogP1.70
Rot. Bonds8

About 4-[bis(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide

4-[bis(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide (PubChem CID 81286261) has the molecular formula C13H18F2N2O2S and a molecular weight of 304.36 g/mol. Its IUPAC name is 4-[bis(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[bis(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide
PubChem CID81286261
Molecular FormulaC13H18F2N2O2S
Molecular Weight304.36 g/mol
Exact Mass304.11
IUPAC Name4-[bis(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide
SMILESCOCCN(CCOC)c1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C13H18F2N2O2S/c1-18-5-3-17(4-6-19-2)12-10(14)7-9(13(16)20)8-11(12)15/h7-8H,3-6H2,1-2H3,(H2,16,20)
InChIKeyOYCCOOLHLWTNNM-UHFFFAOYSA-N
XLogP1.70
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 51.70
H-Bond Donors ≤ 51
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-hydroxyethyl(2-methoxyethyl)amino]benzenecarbothioamide
CID 113467773
4-[1-cyclopropylethyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286076
2,6-difluoro-1-N-(2-methoxyethyl)-1-N-(3-methoxypropyl)benzene-1,4-diamine
CID 54985046
4-[[bis(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 61418959
4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286576
4-[ethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286537
2-[2-methoxyethyl(3-methoxypropyl)amino]pyridine-4-carbothioamide
CID 54990055
3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 104561789
4-[cyclobutylmethyl(ethyl)amino]-3,5-difluorobenzenecarbothioamide
CID 107398799
3-[bis(2-methoxyethyl)amino]pyrazine-2-carbothioamide
CID 62684960
3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide
CID 24706679
4-[2-(dimethylamino)ethoxy]-3-fluorobenzenecarbothioamide
CID 61102663

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide?
The IUPAC name of 4-[bis(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide (CID 81286261) is 4-[bis(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-[bis(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide?
The canonical SMILES for 4-[bis(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide is COCCN(CCOC)c1c(F)cc(C(N)=S)cc1F.
What is the InChIKey of 4-[bis(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide?
The InChIKey is OYCCOOLHLWTNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2S/c1-18-5-3-17(4-6-19-2)12-10(14)7-9(13(16)20)8-11(12)15/h7-8H,3-6H2,1-2H3,(H2,16,20).
What are the key properties of 4-[bis(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide?
4-[bis(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide has a molecular weight of 304.36 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 81286261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).