5-(2,4-dichlorophenyl)-3-[(2-methylanilino)methyl]-1,3,4-oxadiazole-2-thione

C16H13Cl2N3OS — CID 1238167

IUPAC5-(2,4-dichlorophenyl)-3-[(2-methylanilino)methyl]-1,3,4-oxadiazole-2-thione
SMILESCc1ccccc1NCn1nc(-c2ccc(Cl)cc2Cl)oc1=S
InChIInChI=1S/C16H13Cl2N3OS/c1-10-4-2-3-5-14(10)19-9-21-16(23)22-15(20-21)12-7-6-11(17)8-13(12)18/h2-8,19H,9H2,1H3
InChIKeyCNQSVSUVBHJMDC-UHFFFAOYSA-N
MW366.27 g/mol
LogP5.56
Rot. Bonds4

About 5-(2,4-dichlorophenyl)-3-[(2-methylanilino)methyl]-1,3,4-oxadiazole-2-thione

5-(2,4-dichlorophenyl)-3-[(2-methylanilino)methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 1238167) has the molecular formula C16H13Cl2N3OS and a molecular weight of 366.27 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-3-[(2-methylanilino)methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2,4-dichlorophenyl)-3-[(2-methylanilino)methyl]-1,3,4-oxadiazole-2-thione
PubChem CID1238167
Molecular FormulaC16H13Cl2N3OS
Molecular Weight366.27 g/mol
Exact Mass365.02
IUPAC Name5-(2,4-dichlorophenyl)-3-[(2-methylanilino)methyl]-1,3,4-oxadiazole-2-thione
SMILESCc1ccccc1NCn1nc(-c2ccc(Cl)cc2Cl)oc1=S
InChIInChI=1S/C16H13Cl2N3OS/c1-10-4-2-3-5-14(10)19-9-21-16(23)22-15(20-21)12-7-6-11(17)8-13(12)18/h2-8,19H,9H2,1H3
InChIKeyCNQSVSUVBHJMDC-UHFFFAOYSA-N
XLogP5.56
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.27
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorophenyl)-3-[(2-methylanilino)methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2,4-dichlorophenyl)-3-[(2-methylanilino)methyl]-1,3,4-oxadiazole-2-thione (CID 1238167) is 5-(2,4-dichlorophenyl)-3-[(2-methylanilino)methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2,4-dichlorophenyl)-3-[(2-methylanilino)methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2,4-dichlorophenyl)-3-[(2-methylanilino)methyl]-1,3,4-oxadiazole-2-thione is Cc1ccccc1NCn1nc(-c2ccc(Cl)cc2Cl)oc1=S.
What is the InChIKey of 5-(2,4-dichlorophenyl)-3-[(2-methylanilino)methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is CNQSVSUVBHJMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3OS/c1-10-4-2-3-5-14(10)19-9-21-16(23)22-15(20-21)12-7-6-11(17)8-13(12)18/h2-8,19H,9H2,1H3.
What are the key properties of 5-(2,4-dichlorophenyl)-3-[(2-methylanilino)methyl]-1,3,4-oxadiazole-2-thione?
5-(2,4-dichlorophenyl)-3-[(2-methylanilino)methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 366.27 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorophenyl)-3-[(2-methylanilino)methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 1238167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).