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

C20H15Cl2NOS2 — CID 58209763

IUPAC1-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]methylideneamino]-3-phenylpropane-2-thione
SMILESOc1c(/C=N/CC(=S)Cc2ccccc2)csc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H15Cl2NOS2/c21-17-7-6-14(9-18(17)22)20-19(24)15(12-26-20)10-23-11-16(25)8-13-4-2-1-3-5-13/h1-7,9-10,12,24H,8,11H2/b23-10+
InChIKeyBBGVRZWTBWMFNF-AUEPDCJTSA-N
MW420.39 g/mol
LogP6.46
Rot. Bonds6

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

1-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]methylideneamino]-3-phenylpropane-2-thione (PubChem CID 58209763) has the molecular formula C20H15Cl2NOS2 and a molecular weight of 420.39 g/mol. Its IUPAC name is 1-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]methylideneamino]-3-phenylpropane-2-thione.

Molecular Properties

Compound Name1-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]methylideneamino]-3-phenylpropane-2-thione
PubChem CID58209763
Molecular FormulaC20H15Cl2NOS2
Molecular Weight420.39 g/mol
Exact Mass419.00
IUPAC Name1-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]methylideneamino]-3-phenylpropane-2-thione
SMILESOc1c(/C=N/CC(=S)Cc2ccccc2)csc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H15Cl2NOS2/c21-17-7-6-14(9-18(17)22)20-19(24)15(12-26-20)10-23-11-16(25)8-13-4-2-1-3-5-13/h1-7,9-10,12,24H,8,11H2/b23-10+
InChIKeyBBGVRZWTBWMFNF-AUEPDCJTSA-N
XLogP6.46
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.39
LogP ≤ 56.46
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-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]methylideneamino]-3-phenylpropane-2-thione?
The IUPAC name of 1-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]methylideneamino]-3-phenylpropane-2-thione (CID 58209763) is 1-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]methylideneamino]-3-phenylpropane-2-thione.
What is the SMILES notation for 1-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]methylideneamino]-3-phenylpropane-2-thione?
The canonical SMILES for 1-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]methylideneamino]-3-phenylpropane-2-thione is Oc1c(/C=N/CC(=S)Cc2ccccc2)csc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]methylideneamino]-3-phenylpropane-2-thione?
The InChIKey is BBGVRZWTBWMFNF-AUEPDCJTSA-N. The full InChI is InChI=1S/C20H15Cl2NOS2/c21-17-7-6-14(9-18(17)22)20-19(24)15(12-26-20)10-23-11-16(25)8-13-4-2-1-3-5-13/h1-7,9-10,12,24H,8,11H2/b23-10+.
What are the key properties of 1-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]methylideneamino]-3-phenylpropane-2-thione?
1-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]methylideneamino]-3-phenylpropane-2-thione has a molecular weight of 420.39 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]methylideneamino]-3-phenylpropane-2-thione is sourced from PubChem (CID 58209763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).