(2Z)-2-(3,5-diphenyl-1,3,4-thiadiazol-2-ylidene)-1-phenylethanethione

C22H16N2S2 — CID 10915694

IUPAC(2Z)-2-(3,5-diphenyl-1,3,4-thiadiazol-2-ylidene)-1-phenylethanethione
SMILESS=C(/C=C1\SC(c2ccccc2)=NN1c1ccccc1)c1ccccc1
InChIInChI=1S/C22H16N2S2/c25-20(17-10-4-1-5-11-17)16-21-24(19-14-8-3-9-15-19)23-22(26-21)18-12-6-2-7-13-18/h1-16H/b21-16-
InChIKeyIMNLDSIWJRZMBH-PGMHBOJBSA-N
MW372.52 g/mol
LogP5.86
Rot. Bonds4

About (2Z)-2-(3,5-diphenyl-1,3,4-thiadiazol-2-ylidene)-1-phenylethanethione

(2Z)-2-(3,5-diphenyl-1,3,4-thiadiazol-2-ylidene)-1-phenylethanethione (PubChem CID 10915694) has the molecular formula C22H16N2S2 and a molecular weight of 372.52 g/mol. Its IUPAC name is (2Z)-2-(3,5-diphenyl-1,3,4-thiadiazol-2-ylidene)-1-phenylethanethione.

Molecular Properties

Compound Name(2Z)-2-(3,5-diphenyl-1,3,4-thiadiazol-2-ylidene)-1-phenylethanethione
PubChem CID10915694
Molecular FormulaC22H16N2S2
Molecular Weight372.52 g/mol
Exact Mass372.08
IUPAC Name(2Z)-2-(3,5-diphenyl-1,3,4-thiadiazol-2-ylidene)-1-phenylethanethione
SMILESS=C(/C=C1\SC(c2ccccc2)=NN1c1ccccc1)c1ccccc1
InChIInChI=1S/C22H16N2S2/c25-20(17-10-4-1-5-11-17)16-21-24(19-14-8-3-9-15-19)23-22(26-21)18-12-6-2-7-13-18/h1-16H/b21-16-
InChIKeyIMNLDSIWJRZMBH-PGMHBOJBSA-N
XLogP5.86
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.52
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1H-Pyrazole, 4,5-dihydro-1,3,5-triphenyl-
CID 95937
1-Phenylethanone 2,2-diphenylhydrazone
CID 107456
CID 263125
CID 263125
1,5-Diphenyl-3-styryl-2-pyrazoline
CID 5379000
Mls002667668
CID 243911
Ethanone, 1-(4-phenyl-5-(phenylmethylene)-4,5-dihydro-1,3,4-thiadiazol-2-yl)-
CID 5761870
1,3,4-Triphenylisothiochromeno[4,3-c]pyridazine
CID 373883
3,5-Diphenylspiro[1,3,4-thiadiazole-2,9'-thioxanthene]
CID 44587943
5-Methyl-1,3,5-triphenyl-2-pyrazoline
CID 3124415
1H-Pyrazole, 4,5-dihydro-1,5-diphenyl-3-[(1E)-2-phenylethenyl]-
CID 629646
Benzyl-phenyl-(1-phenylethylideneamino)amine
CID 9601296
3,5-Diphenyl-1,3,4-thiadiazole-2-thione
CID 12466685

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3,5-diphenyl-1,3,4-thiadiazol-2-ylidene)-1-phenylethanethione?
The IUPAC name of (2Z)-2-(3,5-diphenyl-1,3,4-thiadiazol-2-ylidene)-1-phenylethanethione (CID 10915694) is (2Z)-2-(3,5-diphenyl-1,3,4-thiadiazol-2-ylidene)-1-phenylethanethione.
What is the SMILES notation for (2Z)-2-(3,5-diphenyl-1,3,4-thiadiazol-2-ylidene)-1-phenylethanethione?
The canonical SMILES for (2Z)-2-(3,5-diphenyl-1,3,4-thiadiazol-2-ylidene)-1-phenylethanethione is S=C(/C=C1\SC(c2ccccc2)=NN1c1ccccc1)c1ccccc1.
What is the InChIKey of (2Z)-2-(3,5-diphenyl-1,3,4-thiadiazol-2-ylidene)-1-phenylethanethione?
The InChIKey is IMNLDSIWJRZMBH-PGMHBOJBSA-N. The full InChI is InChI=1S/C22H16N2S2/c25-20(17-10-4-1-5-11-17)16-21-24(19-14-8-3-9-15-19)23-22(26-21)18-12-6-2-7-13-18/h1-16H/b21-16-.
What are the key properties of (2Z)-2-(3,5-diphenyl-1,3,4-thiadiazol-2-ylidene)-1-phenylethanethione?
(2Z)-2-(3,5-diphenyl-1,3,4-thiadiazol-2-ylidene)-1-phenylethanethione has a molecular weight of 372.52 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3,5-diphenyl-1,3,4-thiadiazol-2-ylidene)-1-phenylethanethione is sourced from PubChem (CID 10915694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).