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

C10H12F2N2S — CID 107934512

IUPAC4-[ethyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
SMILESCCN(C)c1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C10H12F2N2S/c1-3-14(2)7-5-4-6(10(13)15)8(11)9(7)12/h4-5H,3H2,1-2H3,(H2,13,15)
InChIKeyZEKZAQUIMXDHBN-UHFFFAOYSA-N
MW230.28 g/mol
LogP2.06
Rot. Bonds3

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

4-[ethyl(methyl)amino]-2,3-difluorobenzenecarbothioamide (PubChem CID 107934512) has the molecular formula C10H12F2N2S and a molecular weight of 230.28 g/mol. Its IUPAC name is 4-[ethyl(methyl)amino]-2,3-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[ethyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
PubChem CID107934512
Molecular FormulaC10H12F2N2S
Molecular Weight230.28 g/mol
Exact Mass230.07
IUPAC Name4-[ethyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
SMILESCCN(C)c1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C10H12F2N2S/c1-3-14(2)7-5-4-6(10(13)15)8(11)9(7)12/h4-5H,3H2,1-2H3,(H2,13,15)
InChIKeyZEKZAQUIMXDHBN-UHFFFAOYSA-N
XLogP2.06
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-4-[3-hydroxypropyl(methyl)amino]benzenecarbothioamide
CID 114230224
4-[cyclobutyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107935277
4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107935357
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,3-difluorobenzenecarbothioamide
CID 107934643
4-[cyclopropyl(propyl)amino]-2,3-difluorobenzenecarbothioamide
CID 114017810
4-[ethyl(2-methoxyethyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107934654
4-[cyclohexyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107934411
2-bromo-3-fluoro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 107534762
2,3-difluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide
CID 107934870
4-[butan-2-yl(butyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107934779
2-bromo-3-fluoro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 107534775
2-bromo-3-fluoro-4-[methyl(3-methylsulfanylpropyl)amino]benzenecarbothioamide
CID 114237268

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(methyl)amino]-2,3-difluorobenzenecarbothioamide?
The IUPAC name of 4-[ethyl(methyl)amino]-2,3-difluorobenzenecarbothioamide (CID 107934512) is 4-[ethyl(methyl)amino]-2,3-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-[ethyl(methyl)amino]-2,3-difluorobenzenecarbothioamide?
The canonical SMILES for 4-[ethyl(methyl)amino]-2,3-difluorobenzenecarbothioamide is CCN(C)c1ccc(C(N)=S)c(F)c1F.
What is the InChIKey of 4-[ethyl(methyl)amino]-2,3-difluorobenzenecarbothioamide?
The InChIKey is ZEKZAQUIMXDHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2S/c1-3-14(2)7-5-4-6(10(13)15)8(11)9(7)12/h4-5H,3H2,1-2H3,(H2,13,15).
What are the key properties of 4-[ethyl(methyl)amino]-2,3-difluorobenzenecarbothioamide?
4-[ethyl(methyl)amino]-2,3-difluorobenzenecarbothioamide has a molecular weight of 230.28 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(methyl)amino]-2,3-difluorobenzenecarbothioamide is sourced from PubChem (CID 107934512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).