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

C15H10Cl3N3OS — CID 13171460

IUPAC3-[(2-chloroanilino)methyl]-5-(2,4-dichlorophenyl)-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2ccc(Cl)cc2Cl)nn1CNc1ccccc1Cl
InChIInChI=1S/C15H10Cl3N3OS/c16-9-5-6-10(12(18)7-9)14-20-21(15(23)22-14)8-19-13-4-2-1-3-11(13)17/h1-7,19H,8H2
InChIKeyRLWDWEWFMHCLDB-UHFFFAOYSA-N
MW386.69 g/mol
LogP5.90
Rot. Bonds4

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

3-[(2-chloroanilino)methyl]-5-(2,4-dichlorophenyl)-1,3,4-oxadiazole-2-thione (PubChem CID 13171460) has the molecular formula C15H10Cl3N3OS and a molecular weight of 386.69 g/mol. Its IUPAC name is 3-[(2-chloroanilino)methyl]-5-(2,4-dichlorophenyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[(2-chloroanilino)methyl]-5-(2,4-dichlorophenyl)-1,3,4-oxadiazole-2-thione
PubChem CID13171460
Molecular FormulaC15H10Cl3N3OS
Molecular Weight386.69 g/mol
Exact Mass384.96
IUPAC Name3-[(2-chloroanilino)methyl]-5-(2,4-dichlorophenyl)-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2ccc(Cl)cc2Cl)nn1CNc1ccccc1Cl
InChIInChI=1S/C15H10Cl3N3OS/c16-9-5-6-10(12(18)7-9)14-20-21(15(23)22-14)8-19-13-4-2-1-3-11(13)17/h1-7,19H,8H2
InChIKeyRLWDWEWFMHCLDB-UHFFFAOYSA-N
XLogP5.90
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.69
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2,4-dichlorophenyl)-3-[(2-methylanilino)methyl]-1,3,4-oxadiazole-2-thione
CID 1238167
3-[(4-bromoanilino)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole-2-thione
CID 3104625
5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 740548
3-(anilinomethyl)-5-(4-hydroxyphenyl)-1,3,4-oxadiazole-2-thione
CID 135406139
N-(benzotriazol-1-ylmethyl)-2,5-dichloroaniline
CID 683943
5-(2-chlorophenyl)-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 7298046
3-(anilinomethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione
CID 12929477
5-(2-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione
CID 135585521
1-benzyl-3-(2,4-dichlorophenyl)pyrazol-5-amine
CID 43381349
3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole-2-thione
CID 100882434
2-chloro-N-(imidazol-1-ylmethyl)aniline
CID 70466105
5-phenyl-3-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazole-2-thione
CID 1035074

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloroanilino)methyl]-5-(2,4-dichlorophenyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[(2-chloroanilino)methyl]-5-(2,4-dichlorophenyl)-1,3,4-oxadiazole-2-thione (CID 13171460) is 3-[(2-chloroanilino)methyl]-5-(2,4-dichlorophenyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[(2-chloroanilino)methyl]-5-(2,4-dichlorophenyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[(2-chloroanilino)methyl]-5-(2,4-dichlorophenyl)-1,3,4-oxadiazole-2-thione is S=c1oc(-c2ccc(Cl)cc2Cl)nn1CNc1ccccc1Cl.
What is the InChIKey of 3-[(2-chloroanilino)methyl]-5-(2,4-dichlorophenyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is RLWDWEWFMHCLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl3N3OS/c16-9-5-6-10(12(18)7-9)14-20-21(15(23)22-14)8-19-13-4-2-1-3-11(13)17/h1-7,19H,8H2.
What are the key properties of 3-[(2-chloroanilino)methyl]-5-(2,4-dichlorophenyl)-1,3,4-oxadiazole-2-thione?
3-[(2-chloroanilino)methyl]-5-(2,4-dichlorophenyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 386.69 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloroanilino)methyl]-5-(2,4-dichlorophenyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 13171460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).