4-(2-chloro-6-fluorophenyl)-3-methylbutanethioamide

C11H13ClFNS — CID 83925258

IUPAC4-(2-chloro-6-fluorophenyl)-3-methylbutanethioamide
SMILESCC(CC(N)=S)Cc1c(F)cccc1Cl
InChIInChI=1S/C11H13ClFNS/c1-7(6-11(14)15)5-8-9(12)3-2-4-10(8)13/h2-4,7H,5-6H2,1H3,(H2,14,15)
InChIKeyJPGBTANZPURVSO-UHFFFAOYSA-N
MW245.75 g/mol
LogP3.33
Rot. Bonds4

About 4-(2-chloro-6-fluorophenyl)-3-methylbutanethioamide

4-(2-chloro-6-fluorophenyl)-3-methylbutanethioamide (PubChem CID 83925258) has the molecular formula C11H13ClFNS and a molecular weight of 245.75 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)-3-methylbutanethioamide.

Molecular Properties

Compound Name4-(2-chloro-6-fluorophenyl)-3-methylbutanethioamide
PubChem CID83925258
Molecular FormulaC11H13ClFNS
Molecular Weight245.75 g/mol
Exact Mass245.04
IUPAC Name4-(2-chloro-6-fluorophenyl)-3-methylbutanethioamide
SMILESCC(CC(N)=S)Cc1c(F)cccc1Cl
InChIInChI=1S/C11H13ClFNS/c1-7(6-11(14)15)5-8-9(12)3-2-4-10(8)13/h2-4,7H,5-6H2,1H3,(H2,14,15)
InChIKeyJPGBTANZPURVSO-UHFFFAOYSA-N
XLogP3.33
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-6-fluorophenyl)-2-methylpropan-1-ol
CID 66059359
5-(2-chloro-6-fluorophenyl)-4-methylpentan-2-amine
CID 64721399
1-chloro-2-(2-chloropropyl)-3-fluorobenzene
CID 63016068
2-(4-bromo-2-methylpentyl)-1-chloro-3-fluorobenzene
CID 64720594
3-(2-chloro-6-fluorophenyl)-N,2-dimethylpropan-1-amine
CID 62531287
(2S)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
CID 42327266
(2S)-2-amino-3-(2-chloro-6-fluorophenyl)propan-1-ol
CID 28804612
4-(2-chloro-6-fluorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one
CID 83925251
1-(2-chloro-6-fluorophenyl)-3-propan-2-ylsulfanylpropan-2-amine
CID 65131589
dimethyl 2-[(2-chloro-6-fluorophenyl)methyl]propanedioate
CID 94283457
5-amino-1-(2-chloro-6-fluorophenyl)-4-methylpentan-2-one
CID 116596491
1-(2-chloro-6-fluorophenyl)-N,3-dimethylbutan-2-amine
CID 61079503

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorophenyl)-3-methylbutanethioamide?
The IUPAC name of 4-(2-chloro-6-fluorophenyl)-3-methylbutanethioamide (CID 83925258) is 4-(2-chloro-6-fluorophenyl)-3-methylbutanethioamide.
What is the SMILES notation for 4-(2-chloro-6-fluorophenyl)-3-methylbutanethioamide?
The canonical SMILES for 4-(2-chloro-6-fluorophenyl)-3-methylbutanethioamide is CC(CC(N)=S)Cc1c(F)cccc1Cl.
What is the InChIKey of 4-(2-chloro-6-fluorophenyl)-3-methylbutanethioamide?
The InChIKey is JPGBTANZPURVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNS/c1-7(6-11(14)15)5-8-9(12)3-2-4-10(8)13/h2-4,7H,5-6H2,1H3,(H2,14,15).
What are the key properties of 4-(2-chloro-6-fluorophenyl)-3-methylbutanethioamide?
4-(2-chloro-6-fluorophenyl)-3-methylbutanethioamide has a molecular weight of 245.75 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorophenyl)-3-methylbutanethioamide is sourced from PubChem (CID 83925258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).