1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-[3-(hydroxymethyl)phenyl]propane-2-thione

C22H19Cl2NO2S2 — CID 58209826

IUPAC1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-[3-(hydroxymethyl)phenyl]propane-2-thione
SMILESC/C(=N\CC(=S)Cc1cccc(CO)c1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C22H19Cl2NO2S2/c1-13(25-10-17(28)8-14-3-2-4-15(7-14)11-26)18-12-29-22(21(18)27)16-5-6-19(23)20(24)9-16/h2-7,9,12,26-27H,8,10-11H2,1H3/b25-13+
InChIKeyZRVPGDSGVLDWRS-DHRITJCHSA-N
MW464.44 g/mol
LogP6.34
Rot. Bonds7

About 1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-[3-(hydroxymethyl)phenyl]propane-2-thione

1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-[3-(hydroxymethyl)phenyl]propane-2-thione (PubChem CID 58209826) has the molecular formula C22H19Cl2NO2S2 and a molecular weight of 464.44 g/mol. Its IUPAC name is 1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-[3-(hydroxymethyl)phenyl]propane-2-thione.

Molecular Properties

Compound Name1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-[3-(hydroxymethyl)phenyl]propane-2-thione
PubChem CID58209826
Molecular FormulaC22H19Cl2NO2S2
Molecular Weight464.44 g/mol
Exact Mass463.02
IUPAC Name1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-[3-(hydroxymethyl)phenyl]propane-2-thione
SMILESC/C(=N\CC(=S)Cc1cccc(CO)c1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C22H19Cl2NO2S2/c1-13(25-10-17(28)8-14-3-2-4-15(7-14)11-26)18-12-29-22(21(18)27)16-5-6-19(23)20(24)9-16/h2-7,9,12,26-27H,8,10-11H2,1H3/b25-13+
InChIKeyZRVPGDSGVLDWRS-DHRITJCHSA-N
XLogP6.34
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-[3-(hydroxymethyl)phenyl]propane-2-thione?
The IUPAC name of 1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-[3-(hydroxymethyl)phenyl]propane-2-thione (CID 58209826) is 1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-[3-(hydroxymethyl)phenyl]propane-2-thione.
What is the SMILES notation for 1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-[3-(hydroxymethyl)phenyl]propane-2-thione?
The canonical SMILES for 1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-[3-(hydroxymethyl)phenyl]propane-2-thione is C/C(=N\CC(=S)Cc1cccc(CO)c1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.
What is the InChIKey of 1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-[3-(hydroxymethyl)phenyl]propane-2-thione?
The InChIKey is ZRVPGDSGVLDWRS-DHRITJCHSA-N. The full InChI is InChI=1S/C22H19Cl2NO2S2/c1-13(25-10-17(28)8-14-3-2-4-15(7-14)11-26)18-12-29-22(21(18)27)16-5-6-19(23)20(24)9-16/h2-7,9,12,26-27H,8,10-11H2,1H3/b25-13+.
What are the key properties of 1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-[3-(hydroxymethyl)phenyl]propane-2-thione?
1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-[3-(hydroxymethyl)phenyl]propane-2-thione has a molecular weight of 464.44 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-[3-(hydroxymethyl)phenyl]propane-2-thione is sourced from PubChem (CID 58209826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).