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

C12H16F2N2OS — CID 107934654

IUPAC4-[ethyl(2-methoxyethyl)amino]-2,3-difluorobenzenecarbothioamide
SMILESCCN(CCOC)c1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C12H16F2N2OS/c1-3-16(6-7-17-2)9-5-4-8(12(15)18)10(13)11(9)14/h4-5H,3,6-7H2,1-2H3,(H2,15,18)
InChIKeyDWLURXGSPGHDME-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.07
Rot. Bonds6

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

4-[ethyl(2-methoxyethyl)amino]-2,3-difluorobenzenecarbothioamide (PubChem CID 107934654) has the molecular formula C12H16F2N2OS and a molecular weight of 274.34 g/mol. Its IUPAC name is 4-[ethyl(2-methoxyethyl)amino]-2,3-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[ethyl(2-methoxyethyl)amino]-2,3-difluorobenzenecarbothioamide
PubChem CID107934654
Molecular FormulaC12H16F2N2OS
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name4-[ethyl(2-methoxyethyl)amino]-2,3-difluorobenzenecarbothioamide
SMILESCCN(CCOC)c1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C12H16F2N2OS/c1-3-16(6-7-17-2)9-5-4-8(12(15)18)10(13)11(9)14/h4-5H,3,6-7H2,1-2H3,(H2,15,18)
InChIKeyDWLURXGSPGHDME-UHFFFAOYSA-N
XLogP2.07
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.07
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

2-bromo-4-[2-ethoxyethyl(ethyl)amino]-3-fluorobenzenecarbothioamide
CID 107535123
4-[ethyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107934512
4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107935357
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarbothioamide
CID 107535474
4-[2-ethoxyethyl(ethyl)amino]-2,3-difluorobenzoic acid
CID 114017930
2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide
CID 107934923
2-[ethyl(2-methoxyethyl)amino]-5-fluorobenzoic acid
CID 61446574
4-(chloromethyl)-N-ethyl-2-fluoro-N-(2-methoxyethyl)aniline
CID 61446258
ethyl 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)acetate
CID 107534917
1-N-ethyl-4-iodo-1-N-(2-methoxyethyl)benzene-1,2-diamine
CID 66064711
2,3-difluoro-4-[3-hydroxypropyl(methyl)amino]benzenecarbothioamide
CID 114230224
3-fluoro-4-[2-hydroxyethyl(2-methoxyethyl)amino]benzenecarbothioamide
CID 113467773

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(2-methoxyethyl)amino]-2,3-difluorobenzenecarbothioamide?
The IUPAC name of 4-[ethyl(2-methoxyethyl)amino]-2,3-difluorobenzenecarbothioamide (CID 107934654) is 4-[ethyl(2-methoxyethyl)amino]-2,3-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-[ethyl(2-methoxyethyl)amino]-2,3-difluorobenzenecarbothioamide?
The canonical SMILES for 4-[ethyl(2-methoxyethyl)amino]-2,3-difluorobenzenecarbothioamide is CCN(CCOC)c1ccc(C(N)=S)c(F)c1F.
What is the InChIKey of 4-[ethyl(2-methoxyethyl)amino]-2,3-difluorobenzenecarbothioamide?
The InChIKey is DWLURXGSPGHDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2OS/c1-3-16(6-7-17-2)9-5-4-8(12(15)18)10(13)11(9)14/h4-5H,3,6-7H2,1-2H3,(H2,15,18).
What are the key properties of 4-[ethyl(2-methoxyethyl)amino]-2,3-difluorobenzenecarbothioamide?
4-[ethyl(2-methoxyethyl)amino]-2,3-difluorobenzenecarbothioamide has a molecular weight of 274.34 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(2-methoxyethyl)amino]-2,3-difluorobenzenecarbothioamide is sourced from PubChem (CID 107934654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).