4-(3,5-dichlorophenyl)-2H-phthalazine-1-thione

C14H8Cl2N2S — CID 106522667

IUPAC4-(3,5-dichlorophenyl)-2H-phthalazine-1-thione
SMILESS=c1[nH]nc(-c2cc(Cl)cc(Cl)c2)c2ccccc12
InChIInChI=1S/C14H8Cl2N2S/c15-9-5-8(6-10(16)7-9)13-11-3-1-2-4-12(11)14(19)18-17-13/h1-7H,(H,18,19)
InChIKeyUPPMPCOTDPMXOA-UHFFFAOYSA-N
MW307.21 g/mol
LogP5.27
Rot. Bonds1

About 4-(3,5-dichlorophenyl)-2H-phthalazine-1-thione

4-(3,5-dichlorophenyl)-2H-phthalazine-1-thione (PubChem CID 106522667) has the molecular formula C14H8Cl2N2S and a molecular weight of 307.21 g/mol. Its IUPAC name is 4-(3,5-dichlorophenyl)-2H-phthalazine-1-thione.

Molecular Properties

Compound Name4-(3,5-dichlorophenyl)-2H-phthalazine-1-thione
PubChem CID106522667
Molecular FormulaC14H8Cl2N2S
Molecular Weight307.21 g/mol
Exact Mass305.98
IUPAC Name4-(3,5-dichlorophenyl)-2H-phthalazine-1-thione
SMILESS=c1[nH]nc(-c2cc(Cl)cc(Cl)c2)c2ccccc12
InChIInChI=1S/C14H8Cl2N2S/c15-9-5-8(6-10(16)7-9)13-11-3-1-2-4-12(11)14(19)18-17-13/h1-7H,(H,18,19)
InChIKeyUPPMPCOTDPMXOA-UHFFFAOYSA-N
XLogP5.27
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.21
LogP ≤ 55.27
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

4-Phenyl-phthalazine-1-thiol
CID 682602
4-benzyl-2H-phthalazine-1-thione
CID 12349813
[(Z)-[(3,5-dichlorophenyl)-phenylmethylidene]amino]thiourea
CID 44583572
4-(4-chloro-2-fluorophenyl)-2H-phthalazine-1-thione
CID 106520013
4-(2-chloro-4-fluorophenyl)-2H-phthalazine-1-thione
CID 106520999
4-(3-chloro-4-fluorophenyl)-2H-phthalazine-1-thione
CID 106521062
4-(3-chloro-5-fluorophenyl)-2H-phthalazine-1-thione
CID 106521125
4-(2-chloro-5-fluorophenyl)-2H-phthalazine-1-thione
CID 106523037
7-chloro-2H-phthalazine-1-thione
CID 19898593
1-(2-Chlorophenyl)-3,5-dihydro-2,3-benzodiazepine-4-thione
CID 88162837
4-(3-chlorophenyl)-1H-phthalazin-2-amine
CID 123804740
4-(4-chlorophenyl)-2H-phthalazine-1-thione
CID 4738180

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichlorophenyl)-2H-phthalazine-1-thione?
The IUPAC name of 4-(3,5-dichlorophenyl)-2H-phthalazine-1-thione (CID 106522667) is 4-(3,5-dichlorophenyl)-2H-phthalazine-1-thione.
What is the SMILES notation for 4-(3,5-dichlorophenyl)-2H-phthalazine-1-thione?
The canonical SMILES for 4-(3,5-dichlorophenyl)-2H-phthalazine-1-thione is S=c1[nH]nc(-c2cc(Cl)cc(Cl)c2)c2ccccc12.
What is the InChIKey of 4-(3,5-dichlorophenyl)-2H-phthalazine-1-thione?
The InChIKey is UPPMPCOTDPMXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N2S/c15-9-5-8(6-10(16)7-9)13-11-3-1-2-4-12(11)14(19)18-17-13/h1-7H,(H,18,19).
What are the key properties of 4-(3,5-dichlorophenyl)-2H-phthalazine-1-thione?
4-(3,5-dichlorophenyl)-2H-phthalazine-1-thione has a molecular weight of 307.21 g/mol, XLogP of 5.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichlorophenyl)-2H-phthalazine-1-thione is sourced from PubChem (CID 106522667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).