3-(3-chloro-4-fluoroanilino)-2-methylpropanethioamide

C10H12ClFN2S — CID 82086359

IUPAC3-(3-chloro-4-fluoroanilino)-2-methylpropanethioamide
SMILESCC(CNc1ccc(F)c(Cl)c1)C(N)=S
InChIInChI=1S/C10H12ClFN2S/c1-6(10(13)15)5-14-7-2-3-9(12)8(11)4-7/h2-4,6,14H,5H2,1H3,(H2,13,15)
InChIKeyXIHOYYHYABRBKL-UHFFFAOYSA-N
MW246.74 g/mol
LogP2.81
Rot. Bonds4

About 3-(3-chloro-4-fluoroanilino)-2-methylpropanethioamide

3-(3-chloro-4-fluoroanilino)-2-methylpropanethioamide (PubChem CID 82086359) has the molecular formula C10H12ClFN2S and a molecular weight of 246.74 g/mol. Its IUPAC name is 3-(3-chloro-4-fluoroanilino)-2-methylpropanethioamide.

Molecular Properties

Compound Name3-(3-chloro-4-fluoroanilino)-2-methylpropanethioamide
PubChem CID82086359
Molecular FormulaC10H12ClFN2S
Molecular Weight246.74 g/mol
Exact Mass246.04
IUPAC Name3-(3-chloro-4-fluoroanilino)-2-methylpropanethioamide
SMILESCC(CNc1ccc(F)c(Cl)c1)C(N)=S
InChIInChI=1S/C10H12ClFN2S/c1-6(10(13)15)5-14-7-2-3-9(12)8(11)4-7/h2-4,6,14H,5H2,1H3,(H2,13,15)
InChIKeyXIHOYYHYABRBKL-UHFFFAOYSA-N
XLogP2.81
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(3-chloro-4-fluoroanilino)propan-2-ol
CID 39240659
3-(3-chloro-4-fluoroanilino)-1,1,1-trifluoropropan-2-ol
CID 83108551
3-(3-chloro-4-fluoroanilino)butanethioamide
CID 82086360
N-(3-chloro-4-fluorophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 54809625
3-anilino-2-methylpropanethioamide
CID 82075999
2-(3-chloro-4-fluoroanilino)-1-phenylethanol
CID 82045081
2-chloro-4-(2-methylpropylamino)benzenecarbothioamide
CID 62948609
3-(2-chloroanilino)-2-methylpropanethioamide
CID 82081467
2-(3-chloro-4-fluoroanilino)-1-(3,4-difluorophenyl)ethanol
CID 83108562
1-(3-chloro-4-fluoroanilino)-3-(diethylamino)propan-2-ol
CID 83108692
1-N-(3-chloro-4-fluorophenyl)-2-methylpropane-1,2-diamine
CID 83705089
1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea
CID 55102669

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluoroanilino)-2-methylpropanethioamide?
The IUPAC name of 3-(3-chloro-4-fluoroanilino)-2-methylpropanethioamide (CID 82086359) is 3-(3-chloro-4-fluoroanilino)-2-methylpropanethioamide.
What is the SMILES notation for 3-(3-chloro-4-fluoroanilino)-2-methylpropanethioamide?
The canonical SMILES for 3-(3-chloro-4-fluoroanilino)-2-methylpropanethioamide is CC(CNc1ccc(F)c(Cl)c1)C(N)=S.
What is the InChIKey of 3-(3-chloro-4-fluoroanilino)-2-methylpropanethioamide?
The InChIKey is XIHOYYHYABRBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFN2S/c1-6(10(13)15)5-14-7-2-3-9(12)8(11)4-7/h2-4,6,14H,5H2,1H3,(H2,13,15).
What are the key properties of 3-(3-chloro-4-fluoroanilino)-2-methylpropanethioamide?
3-(3-chloro-4-fluoroanilino)-2-methylpropanethioamide has a molecular weight of 246.74 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluoroanilino)-2-methylpropanethioamide is sourced from PubChem (CID 82086359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).