5-(2-phenylanilino)-3H-1,3,4-thiadiazole-2-thione

C14H11N3S2 — CID 29062965

IUPAC5-(2-phenylanilino)-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(Nc2ccccc2-c2ccccc2)s1
InChIInChI=1S/C14H11N3S2/c18-14-17-16-13(19-14)15-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H,15,16)(H,17,18)
InChIKeyJTZPIKWATKBLSM-UHFFFAOYSA-N
MW285.40 g/mol
LogP4.61
Rot. Bonds3

About 5-(2-phenylanilino)-3H-1,3,4-thiadiazole-2-thione

5-(2-phenylanilino)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 29062965) has the molecular formula C14H11N3S2 and a molecular weight of 285.40 g/mol. Its IUPAC name is 5-(2-phenylanilino)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(2-phenylanilino)-3H-1,3,4-thiadiazole-2-thione
PubChem CID29062965
Molecular FormulaC14H11N3S2
Molecular Weight285.40 g/mol
Exact Mass285.04
IUPAC Name5-(2-phenylanilino)-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(Nc2ccccc2-c2ccccc2)s1
InChIInChI=1S/C14H11N3S2/c18-14-17-16-13(19-14)15-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H,15,16)(H,17,18)
InChIKeyJTZPIKWATKBLSM-UHFFFAOYSA-N
XLogP4.61
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.40
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-phenylanilino)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(2-phenylanilino)-3H-1,3,4-thiadiazole-2-thione (CID 29062965) is 5-(2-phenylanilino)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(2-phenylanilino)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(2-phenylanilino)-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(Nc2ccccc2-c2ccccc2)s1.
What is the InChIKey of 5-(2-phenylanilino)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is JTZPIKWATKBLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3S2/c18-14-17-16-13(19-14)15-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H,15,16)(H,17,18).
What are the key properties of 5-(2-phenylanilino)-3H-1,3,4-thiadiazole-2-thione?
5-(2-phenylanilino)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 285.40 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylanilino)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 29062965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).