3-(3,4-dichlorophenoxy)propanethioamide

C9H9Cl2NOS — CID 61000629

IUPAC3-(3,4-dichlorophenoxy)propanethioamide
SMILESNC(=S)CCOc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H9Cl2NOS/c10-7-2-1-6(5-8(7)11)13-4-3-9(12)14/h1-2,5H,3-4H2,(H2,12,14)
InChIKeyYKRQNCGYVOMLHM-UHFFFAOYSA-N
MW250.15 g/mol
LogP3.05
Rot. Bonds4

About 3-(3,4-dichlorophenoxy)propanethioamide

3-(3,4-dichlorophenoxy)propanethioamide (PubChem CID 61000629) has the molecular formula C9H9Cl2NOS and a molecular weight of 250.15 g/mol. Its IUPAC name is 3-(3,4-dichlorophenoxy)propanethioamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenoxy)propanethioamide
PubChem CID61000629
Molecular FormulaC9H9Cl2NOS
Molecular Weight250.15 g/mol
Exact Mass248.98
IUPAC Name3-(3,4-dichlorophenoxy)propanethioamide
SMILESNC(=S)CCOc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H9Cl2NOS/c10-7-2-1-6(5-8(7)11)13-4-3-9(12)14/h1-2,5H,3-4H2,(H2,12,14)
InChIKeyYKRQNCGYVOMLHM-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-(3,5-dichlorophenoxy)propanethioamide
CID 43621954
4-(4-chloro-3-ethylphenoxy)butanethioamide
CID 43247736
4-(3,4-dichlorophenoxy)-1-hydroxybutan-2-one
CID 95459695
2-(3,4-dichlorophenoxy)-N,N-dimethylethanamine
CID 86117410
3-(3-methylphenoxy)propanethioamide
CID 7745599
3-(3,4-dichlorophenoxy)propane-1-thiol
CID 79019672
[4-[2-(3,4-dichlorophenoxy)ethoxy]phenyl]methanamine
CID 60999813
4-[2-(3,4-dichlorophenoxy)ethoxy]benzenecarboximidamide
CID 61301174
2-[3-(3,4-dichlorophenoxy)propylamino]ethanol
CID 2581098
3-[(2-methyl-1,3-benzoxazol-5-yl)oxy]propanethioamide
CID 117098113
4-(4-bromobutoxy)-1,2-dichlorobenzene
CID 18768634
2-[(3,4-dichlorophenoxy)methyl]-3,3,3-trifluoropropanethioamide
CID 103369133

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenoxy)propanethioamide?
The IUPAC name of 3-(3,4-dichlorophenoxy)propanethioamide (CID 61000629) is 3-(3,4-dichlorophenoxy)propanethioamide.
What is the SMILES notation for 3-(3,4-dichlorophenoxy)propanethioamide?
The canonical SMILES for 3-(3,4-dichlorophenoxy)propanethioamide is NC(=S)CCOc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenoxy)propanethioamide?
The InChIKey is YKRQNCGYVOMLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NOS/c10-7-2-1-6(5-8(7)11)13-4-3-9(12)14/h1-2,5H,3-4H2,(H2,12,14).
What are the key properties of 3-(3,4-dichlorophenoxy)propanethioamide?
3-(3,4-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-(3,4-dichlorophenoxy)propanethioamide is sourced from PubChem (CID 61000629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).