2-[4-(4-chlorophenoxy)phenoxy]propanethioamide

C15H14ClNO2S — CID 12804845

IUPAC2-[4-(4-chlorophenoxy)phenoxy]propanethioamide
SMILESCC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(N)=S
InChIInChI=1S/C15H14ClNO2S/c1-10(15(17)20)18-12-6-8-14(9-7-12)19-13-4-2-11(16)3-5-13/h2-10H,1H3,(H2,17,20)
InChIKeyRPFJQBQRWYOUNP-UHFFFAOYSA-N
MW307.80 g/mol
LogP4.19
Rot. Bonds5

About 2-[4-(4-chlorophenoxy)phenoxy]propanethioamide

2-[4-(4-chlorophenoxy)phenoxy]propanethioamide (PubChem CID 12804845) has the molecular formula C15H14ClNO2S and a molecular weight of 307.80 g/mol. Its IUPAC name is 2-[4-(4-chlorophenoxy)phenoxy]propanethioamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenoxy)phenoxy]propanethioamide
PubChem CID12804845
Molecular FormulaC15H14ClNO2S
Molecular Weight307.80 g/mol
Exact Mass307.04
IUPAC Name2-[4-(4-chlorophenoxy)phenoxy]propanethioamide
SMILESCC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(N)=S
InChIInChI=1S/C15H14ClNO2S/c1-10(15(17)20)18-12-6-8-14(9-7-12)19-13-4-2-11(16)3-5-13/h2-10H,1H3,(H2,17,20)
InChIKeyRPFJQBQRWYOUNP-UHFFFAOYSA-N
XLogP4.19
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3-fluorophenoxy)propanethioamide
CID 82716100
(cyclohexylideneamino) 2-[4-(4-chlorophenoxy)phenoxy]propanoate
CID 13334447
methane;sulfonylmethyl 2-[4-(4-chlorophenoxy)phenoxy]propanoate
CID 88741989
1,4-bis(4-chlorophenoxy)benzene
CID 10996522
(1-oxo-1-phenylpropan-2-yl) 2-[4-(4-chlorophenoxy)phenoxy]propanoate
CID 70588424
2-(4-chlorophenoxy)propanoate
CID 4556388
N-(2-amino-2-oxoethoxy)-2-(4-chlorophenoxy)propanamide
CID 112551058
2-[4-(4-chlorophenoxy)phenoxy]propyl acetate
CID 54569126
[4-[2-(4-chlorophenoxy)propanoyloxymethyl]phenyl]methyl 2-(4-chlorophenoxy)propanoate
CID 23737520
1-chloro-4-(1-chloroethoxy)benzene
CID 13323363
1-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-3-methylthiourea
CID 7201415
methyl 2-[4-(4-chloroanilino)phenoxy]propanoate
CID 13083957

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenoxy)phenoxy]propanethioamide?
The IUPAC name of 2-[4-(4-chlorophenoxy)phenoxy]propanethioamide (CID 12804845) is 2-[4-(4-chlorophenoxy)phenoxy]propanethioamide.
What is the SMILES notation for 2-[4-(4-chlorophenoxy)phenoxy]propanethioamide?
The canonical SMILES for 2-[4-(4-chlorophenoxy)phenoxy]propanethioamide is CC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(N)=S.
What is the InChIKey of 2-[4-(4-chlorophenoxy)phenoxy]propanethioamide?
The InChIKey is RPFJQBQRWYOUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2S/c1-10(15(17)20)18-12-6-8-14(9-7-12)19-13-4-2-11(16)3-5-13/h2-10H,1H3,(H2,17,20).
What are the key properties of 2-[4-(4-chlorophenoxy)phenoxy]propanethioamide?
2-[4-(4-chlorophenoxy)phenoxy]propanethioamide has a molecular weight of 307.80 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenoxy)phenoxy]propanethioamide is sourced from PubChem (CID 12804845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).