3-(2,5-dichlorophenyl)propanethioamide

C9H9Cl2NS — CID 83931369

IUPAC3-(2,5-dichlorophenyl)propanethioamide
SMILESNC(=S)CCc1cc(Cl)ccc1Cl
InChIInChI=1S/C9H9Cl2NS/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h2-3,5H,1,4H2,(H2,12,13)
InChIKeyCLYOURSUKVYSLE-UHFFFAOYSA-N
MW234.15 g/mol
LogP3.21
Rot. Bonds3

About 3-(2,5-dichlorophenyl)propanethioamide

3-(2,5-dichlorophenyl)propanethioamide (PubChem CID 83931369) has the molecular formula C9H9Cl2NS and a molecular weight of 234.15 g/mol. Its IUPAC name is 3-(2,5-dichlorophenyl)propanethioamide.

Molecular Properties

Compound Name3-(2,5-dichlorophenyl)propanethioamide
PubChem CID83931369
Molecular FormulaC9H9Cl2NS
Molecular Weight234.15 g/mol
Exact Mass232.98
IUPAC Name3-(2,5-dichlorophenyl)propanethioamide
SMILESNC(=S)CCc1cc(Cl)ccc1Cl
InChIInChI=1S/C9H9Cl2NS/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h2-3,5H,1,4H2,(H2,12,13)
InChIKeyCLYOURSUKVYSLE-UHFFFAOYSA-N
XLogP3.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.15
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorophenyl)propanethioamide?
The IUPAC name of 3-(2,5-dichlorophenyl)propanethioamide (CID 83931369) is 3-(2,5-dichlorophenyl)propanethioamide.
What is the SMILES notation for 3-(2,5-dichlorophenyl)propanethioamide?
The canonical SMILES for 3-(2,5-dichlorophenyl)propanethioamide is NC(=S)CCc1cc(Cl)ccc1Cl.
What is the InChIKey of 3-(2,5-dichlorophenyl)propanethioamide?
The InChIKey is CLYOURSUKVYSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NS/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h2-3,5H,1,4H2,(H2,12,13).
What are the key properties of 3-(2,5-dichlorophenyl)propanethioamide?
3-(2,5-dichlorophenyl)propanethioamide has a molecular weight of 234.15 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorophenyl)propanethioamide is sourced from PubChem (CID 83931369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).