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

C11H14F2N2OS — CID 114230224

IUPAC2,3-difluoro-4-[3-hydroxypropyl(methyl)amino]benzenecarbothioamide
SMILESCN(CCCO)c1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C11H14F2N2OS/c1-15(5-2-6-16)8-4-3-7(11(14)17)9(12)10(8)13/h3-4,16H,2,5-6H2,1H3,(H2,14,17)
InChIKeyZWUUDMBVDWOIQK-UHFFFAOYSA-N
MW260.31 g/mol
LogP1.42
Rot. Bonds5

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

2,3-difluoro-4-[3-hydroxypropyl(methyl)amino]benzenecarbothioamide (PubChem CID 114230224) has the molecular formula C11H14F2N2OS and a molecular weight of 260.31 g/mol. Its IUPAC name is 2,3-difluoro-4-[3-hydroxypropyl(methyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-[3-hydroxypropyl(methyl)amino]benzenecarbothioamide
PubChem CID114230224
Molecular FormulaC11H14F2N2OS
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name2,3-difluoro-4-[3-hydroxypropyl(methyl)amino]benzenecarbothioamide
SMILESCN(CCCO)c1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C11H14F2N2OS/c1-15(5-2-6-16)8-4-3-7(11(14)17)9(12)10(8)13/h3-4,16H,2,5-6H2,1H3,(H2,14,17)
InChIKeyZWUUDMBVDWOIQK-UHFFFAOYSA-N
XLogP1.42
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[ethyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107934512
2-bromo-3-fluoro-4-[methyl(3-methylsulfanylpropyl)amino]benzenecarbothioamide
CID 114237268
2-bromo-3-fluoro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 107534775
2-bromo-3-fluoro-4-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide
CID 107536617
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,3-difluorobenzenecarbothioamide
CID 107934643
4-[butan-2-yl(butyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107934779
2-bromo-3-fluoro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 107534762
4-[cyclobutyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107935277
3-(2-fluoro-N-methyl-3,4-diphenylanilino)propan-1-ol
CID 67427498
3-bromo-4-[5-hydroxypentyl(methyl)amino]benzenecarbothioamide
CID 107199792
5-[4-(aminomethyl)-3-bromo-2-fluoro-N-methylanilino]pentan-1-ol
CID 107532538
4-[cyclopropyl(propyl)amino]-2,3-difluorobenzenecarbothioamide
CID 114017810

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[3-hydroxypropyl(methyl)amino]benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-[3-hydroxypropyl(methyl)amino]benzenecarbothioamide (CID 114230224) is 2,3-difluoro-4-[3-hydroxypropyl(methyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-[3-hydroxypropyl(methyl)amino]benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-[3-hydroxypropyl(methyl)amino]benzenecarbothioamide is CN(CCCO)c1ccc(C(N)=S)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[3-hydroxypropyl(methyl)amino]benzenecarbothioamide?
The InChIKey is ZWUUDMBVDWOIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2OS/c1-15(5-2-6-16)8-4-3-7(11(14)17)9(12)10(8)13/h3-4,16H,2,5-6H2,1H3,(H2,14,17).
What are the key properties of 2,3-difluoro-4-[3-hydroxypropyl(methyl)amino]benzenecarbothioamide?
2,3-difluoro-4-[3-hydroxypropyl(methyl)amino]benzenecarbothioamide has a molecular weight of 260.31 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[3-hydroxypropyl(methyl)amino]benzenecarbothioamide is sourced from PubChem (CID 114230224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).