3-(3-chloro-4-fluoroanilino)butanethioamide

C10H12ClFN2S — CID 82086360

IUPAC3-(3-chloro-4-fluoroanilino)butanethioamide
SMILESCC(CC(N)=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C10H12ClFN2S/c1-6(4-10(13)15)14-7-2-3-9(12)8(11)5-7/h2-3,5-6,14H,4H2,1H3,(H2,13,15)
InChIKeyIDXAUWZKDFCTTM-UHFFFAOYSA-N
MW246.74 g/mol
LogP2.96
Rot. Bonds4

About 3-(3-chloro-4-fluoroanilino)butanethioamide

3-(3-chloro-4-fluoroanilino)butanethioamide (PubChem CID 82086360) has the molecular formula C10H12ClFN2S and a molecular weight of 246.74 g/mol. Its IUPAC name is 3-(3-chloro-4-fluoroanilino)butanethioamide.

Molecular Properties

Compound Name3-(3-chloro-4-fluoroanilino)butanethioamide
PubChem CID82086360
Molecular FormulaC10H12ClFN2S
Molecular Weight246.74 g/mol
Exact Mass246.04
IUPAC Name3-(3-chloro-4-fluoroanilino)butanethioamide
SMILESCC(CC(N)=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C10H12ClFN2S/c1-6(4-10(13)15)14-7-2-3-9(12)8(11)5-7/h2-3,5-6,14H,4H2,1H3,(H2,13,15)
InChIKeyIDXAUWZKDFCTTM-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
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

3-chloro-4-fluoro-N-(4-methylpentan-2-yl)aniline
CID 43119238
3-(3-chloro-4-fluoroanilino)-2-methylpropanethioamide
CID 82086359
3-(3-chloro-4-fluoroanilino)butanenitrile
CID 78956352
3-chloro-4-fluoro-N-octan-2-ylaniline
CID 43130117
lithium (2S)-2-(3-chloro-4-fluoroanilino)propanoate
CID 69119001
methyl 3-(3-chloro-4-fluoroanilino)-2-methylbutanoate
CID 83107488
propan-2-yl (2R)-2-(3-chloro-4-fluoroanilino)propanoate
CID 763951
2-(3-chloro-4-fluorophenyl)ethanethioamide
CID 82671537
(2S)-1-(3-chloro-4-fluoroanilino)propan-2-ol
CID 39240659
N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
CID 849199
5-[1-(3-chloro-4-fluoroanilino)ethyl]benzene-1,3-diol
CID 107705381
4-(butan-2-ylamino)-2-fluorobenzenecarbothioamide
CID 115367722

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluoroanilino)butanethioamide?
The IUPAC name of 3-(3-chloro-4-fluoroanilino)butanethioamide (CID 82086360) is 3-(3-chloro-4-fluoroanilino)butanethioamide.
What is the SMILES notation for 3-(3-chloro-4-fluoroanilino)butanethioamide?
The canonical SMILES for 3-(3-chloro-4-fluoroanilino)butanethioamide is CC(CC(N)=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluoroanilino)butanethioamide?
The InChIKey is IDXAUWZKDFCTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFN2S/c1-6(4-10(13)15)14-7-2-3-9(12)8(11)5-7/h2-3,5-6,14H,4H2,1H3,(H2,13,15).
What are the key properties of 3-(3-chloro-4-fluoroanilino)butanethioamide?
3-(3-chloro-4-fluoroanilino)butanethioamide has a molecular weight of 246.74 g/mol, XLogP of 2.96, 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)butanethioamide is sourced from PubChem (CID 82086360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).