2,3-difluoro-4-[4-(2-methoxyethoxy)butylamino]benzenecarbothioamide

C14H20F2N2O2S — CID 107935247

IUPAC2,3-difluoro-4-[4-(2-methoxyethoxy)butylamino]benzenecarbothioamide
SMILESCOCCOCCCCNc1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C14H20F2N2O2S/c1-19-8-9-20-7-3-2-6-18-11-5-4-10(14(17)21)12(15)13(11)16/h4-5,18H,2-3,6-9H2,1H3,(H2,17,21)
InChIKeySXWMHSPGCFLZTC-UHFFFAOYSA-N
MW318.39 g/mol
LogP2.45
Rot. Bonds10

About 2,3-difluoro-4-[4-(2-methoxyethoxy)butylamino]benzenecarbothioamide

2,3-difluoro-4-[4-(2-methoxyethoxy)butylamino]benzenecarbothioamide (PubChem CID 107935247) has the molecular formula C14H20F2N2O2S and a molecular weight of 318.39 g/mol. Its IUPAC name is 2,3-difluoro-4-[4-(2-methoxyethoxy)butylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-[4-(2-methoxyethoxy)butylamino]benzenecarbothioamide
PubChem CID107935247
Molecular FormulaC14H20F2N2O2S
Molecular Weight318.39 g/mol
Exact Mass318.12
IUPAC Name2,3-difluoro-4-[4-(2-methoxyethoxy)butylamino]benzenecarbothioamide
SMILESCOCCOCCCCNc1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C14H20F2N2O2S/c1-19-8-9-20-7-3-2-6-18-11-5-4-10(14(17)21)12(15)13(11)16/h4-5,18H,2-3,6-9H2,1H3,(H2,17,21)
InChIKeySXWMHSPGCFLZTC-UHFFFAOYSA-N
XLogP2.45
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-4-(4-methoxybutylamino)benzoic acid
CID 79837707
5-(4-carbamothioyl-2,3-difluoroanilino)pentanamide
CID 106237310
2,3-difluoro-4-(hexylamino)benzenecarbothioamide
CID 114017841
2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide
CID 107934923
methyl 3-(4-carbamothioyl-2,3-difluoroanilino)propanoate
CID 114017826
5-fluoro-2-[2-(2-methoxyethoxy)ethylamino]benzenecarbothioamide
CID 63672707
2,3,4-trifluoro-N-(4-methoxybutyl)aniline
CID 115735659
2,3-difluoro-4-(3-propoxypropylamino)benzoic acid
CID 82944096
2,3-difluoro-4-(2-methoxyethylamino)benzoic acid
CID 79837878
2-bromo-4-(4-methoxybutylamino)benzenecarbothioamide
CID 107277648
2-(4-carbamothioyl-2,3-difluoroanilino)acetamide
CID 107934350
2-bromo-3-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide
CID 107535134

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[4-(2-methoxyethoxy)butylamino]benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-[4-(2-methoxyethoxy)butylamino]benzenecarbothioamide (CID 107935247) is 2,3-difluoro-4-[4-(2-methoxyethoxy)butylamino]benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-[4-(2-methoxyethoxy)butylamino]benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-[4-(2-methoxyethoxy)butylamino]benzenecarbothioamide is COCCOCCCCNc1ccc(C(N)=S)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[4-(2-methoxyethoxy)butylamino]benzenecarbothioamide?
The InChIKey is SXWMHSPGCFLZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O2S/c1-19-8-9-20-7-3-2-6-18-11-5-4-10(14(17)21)12(15)13(11)16/h4-5,18H,2-3,6-9H2,1H3,(H2,17,21).
What are the key properties of 2,3-difluoro-4-[4-(2-methoxyethoxy)butylamino]benzenecarbothioamide?
2,3-difluoro-4-[4-(2-methoxyethoxy)butylamino]benzenecarbothioamide has a molecular weight of 318.39 g/mol, XLogP of 2.45, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[4-(2-methoxyethoxy)butylamino]benzenecarbothioamide is sourced from PubChem (CID 107935247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).