3-(3,5-dichlorophenoxy)propanethioamide

C9H9Cl2NOS — CID 43621954

IUPAC3-(3,5-dichlorophenoxy)propanethioamide
SMILESNC(=S)CCOc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C9H9Cl2NOS/c10-6-3-7(11)5-8(4-6)13-2-1-9(12)14/h3-5H,1-2H2,(H2,12,14)
InChIKeyDQJAKHOLZKBTEE-UHFFFAOYSA-N
MW250.15 g/mol
LogP3.05
Rot. Bonds4

About 3-(3,5-dichlorophenoxy)propanethioamide

3-(3,5-dichlorophenoxy)propanethioamide (PubChem CID 43621954) has the molecular formula C9H9Cl2NOS and a molecular weight of 250.15 g/mol. Its IUPAC name is 3-(3,5-dichlorophenoxy)propanethioamide.

Molecular Properties

Compound Name3-(3,5-dichlorophenoxy)propanethioamide
PubChem CID43621954
Molecular FormulaC9H9Cl2NOS
Molecular Weight250.15 g/mol
Exact Mass248.98
IUPAC Name3-(3,5-dichlorophenoxy)propanethioamide
SMILESNC(=S)CCOc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C9H9Cl2NOS/c10-6-3-7(11)5-8(4-6)13-2-1-9(12)14/h3-5H,1-2H2,(H2,12,14)
InChIKeyDQJAKHOLZKBTEE-UHFFFAOYSA-N
XLogP3.05
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.15
LogP ≤ 53.05
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

3-(3,4-dichlorophenoxy)propanethioamide
CID 61000629
4-(3,5-dichlorophenoxy)-2,2-dimethylbutanethioamide
CID 65248280
2-[3-chloro-5-(2-hydroxyethoxy)phenoxy]ethanol
CID 54038432
1,3-dichloro-5-[5-(3,5-dichlorophenoxy)pentoxy]benzene
CID 59168458
5-(2,4,6-trichlorophenoxy)pentanethioamide
CID 54966446
1-(2-bromoethoxy)-3,5-dichlorobenzene
CID 22246776
1-cyclopropyl-3-(3,5-dichlorophenoxy)propan-1-one
CID 39359938
3-(3-methylphenoxy)propanethioamide
CID 7745599
4-[(3,5-dichlorophenoxy)methyl]benzenecarbothioamide
CID 43621951
1,3-dichloro-5-(5-chloropentoxy)benzene
CID 43621927
3-(3-chlorophenoxy)propanamide
CID 23512799
3-(2,4,5-trimethylphenoxy)propanethioamide
CID 82154229

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenoxy)propanethioamide?
The IUPAC name of 3-(3,5-dichlorophenoxy)propanethioamide (CID 43621954) is 3-(3,5-dichlorophenoxy)propanethioamide.
What is the SMILES notation for 3-(3,5-dichlorophenoxy)propanethioamide?
The canonical SMILES for 3-(3,5-dichlorophenoxy)propanethioamide is NC(=S)CCOc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-(3,5-dichlorophenoxy)propanethioamide?
The InChIKey is DQJAKHOLZKBTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NOS/c10-6-3-7(11)5-8(4-6)13-2-1-9(12)14/h3-5H,1-2H2,(H2,12,14).
What are the key properties of 3-(3,5-dichlorophenoxy)propanethioamide?
3-(3,5-dichlorophenoxy)propanethioamide has a molecular weight of 250.15 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenoxy)propanethioamide is sourced from PubChem (CID 43621954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).