2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide

C13H19F2N3OS — CID 107934923

IUPAC2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide
SMILESCOCCN(C)CCNc1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C13H19F2N3OS/c1-18(7-8-19-2)6-5-17-10-4-3-9(13(16)20)11(14)12(10)15/h3-4,17H,5-8H2,1-2H3,(H2,16,20)
InChIKeyJJRKEPHHYJJSNN-UHFFFAOYSA-N
MW303.38 g/mol
LogP1.59
Rot. Bonds8

About 2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide

2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide (PubChem CID 107934923) has the molecular formula C13H19F2N3OS and a molecular weight of 303.38 g/mol. Its IUPAC name is 2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide
PubChem CID107934923
Molecular FormulaC13H19F2N3OS
Molecular Weight303.38 g/mol
Exact Mass303.12
IUPAC Name2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide
SMILESCOCCN(C)CCNc1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C13H19F2N3OS/c1-18(7-8-19-2)6-5-17-10-4-3-9(13(16)20)11(14)12(10)15/h3-4,17H,5-8H2,1-2H3,(H2,16,20)
InChIKeyJJRKEPHHYJJSNN-UHFFFAOYSA-N
XLogP1.59
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 51.59
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

methyl 2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzoate
CID 79834893
4-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide
CID 81305583
3-[2-[2-methoxyethyl(methyl)amino]ethylamino]pyridine-4-carbothioamide
CID 113269668
2,3-difluoro-4-[4-(2-methoxyethoxy)butylamino]benzenecarbothioamide
CID 107935247
methyl 3-(4-carbamothioyl-2,3-difluoroanilino)propanoate
CID 114017826
2,3-difluoro-4-(hexylamino)benzenecarbothioamide
CID 114017841
2-amino-5-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzamide
CID 62848528
2,3-difluoro-4-(2-methoxyethylamino)benzoic acid
CID 79837878
4-[ethyl(2-methoxyethyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107934654
2,3-difluoro-4-[2-(methanesulfonamido)ethylamino]benzenecarbothioamide
CID 107934552
5-(4-carbamothioyl-2,3-difluoroanilino)pentanamide
CID 106237310
2-[2-(dimethylamino)ethylamino]-5-fluorobenzenecarbothioamide
CID 63673179

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide (CID 107934923) is 2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide is COCCN(C)CCNc1ccc(C(N)=S)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide?
The InChIKey is JJRKEPHHYJJSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3OS/c1-18(7-8-19-2)6-5-17-10-4-3-9(13(16)20)11(14)12(10)15/h3-4,17H,5-8H2,1-2H3,(H2,16,20).
What are the key properties of 2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide?
2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide has a molecular weight of 303.38 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide is sourced from PubChem (CID 107934923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).