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

C21H17Cl2NOS2 — CID 58209766

IUPAC1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-phenylpropane-2-thione
SMILESC/C(=N\CC(=S)Cc1ccccc1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C21H17Cl2NOS2/c1-13(24-11-16(26)9-14-5-3-2-4-6-14)17-12-27-21(20(17)25)15-7-8-18(22)19(23)10-15/h2-8,10,12,25H,9,11H2,1H3/b24-13+
InChIKeyGCJYPTDLERRGDY-ZMOGYAJESA-N
MW434.41 g/mol
LogP6.85
Rot. Bonds6

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

1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-phenylpropane-2-thione (PubChem CID 58209766) has the molecular formula C21H17Cl2NOS2 and a molecular weight of 434.41 g/mol. Its IUPAC name is 1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-phenylpropane-2-thione.

Molecular Properties

Compound Name1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-phenylpropane-2-thione
PubChem CID58209766
Molecular FormulaC21H17Cl2NOS2
Molecular Weight434.41 g/mol
Exact Mass433.01
IUPAC Name1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-phenylpropane-2-thione
SMILESC/C(=N\CC(=S)Cc1ccccc1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C21H17Cl2NOS2/c1-13(24-11-16(26)9-14-5-3-2-4-6-14)17-12-27-21(20(17)25)15-7-8-18(22)19(23)10-15/h2-8,10,12,25H,9,11H2,1H3/b24-13+
InChIKeyGCJYPTDLERRGDY-ZMOGYAJESA-N
XLogP6.85
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.41
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-phenylpropane-2-thione?
The IUPAC name of 1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-phenylpropane-2-thione (CID 58209766) is 1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-phenylpropane-2-thione.
What is the SMILES notation for 1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-phenylpropane-2-thione?
The canonical SMILES for 1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-phenylpropane-2-thione is C/C(=N\CC(=S)Cc1ccccc1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.
What is the InChIKey of 1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-phenylpropane-2-thione?
The InChIKey is GCJYPTDLERRGDY-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H17Cl2NOS2/c1-13(24-11-16(26)9-14-5-3-2-4-6-14)17-12-27-21(20(17)25)15-7-8-18(22)19(23)10-15/h2-8,10,12,25H,9,11H2,1H3/b24-13+.
What are the key properties of 1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-phenylpropane-2-thione?
1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-phenylpropane-2-thione has a molecular weight of 434.41 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-phenylpropane-2-thione is sourced from PubChem (CID 58209766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).