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

C21H16N4S2 — CID 27162453

IUPAC1-(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)-3-phenylthiourea
SMILESS=C(N=c1nc(-c2ccccc2)n(-c2ccccc2)s1)Nc1ccccc1
InChIInChI=1S/C21H16N4S2/c26-20(22-17-12-6-2-7-13-17)24-21-23-19(16-10-4-1-5-11-16)25(27-21)18-14-8-3-9-15-18/h1-15H,(H,22,26)
InChIKeyHFZBTCXFGRBKCG-UHFFFAOYSA-N
MW388.52 g/mol
LogP4.90
Rot. Bonds3

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

1-(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)-3-phenylthiourea (PubChem CID 27162453) has the molecular formula C21H16N4S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 1-(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)-3-phenylthiourea.

Molecular Properties

Compound Name1-(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)-3-phenylthiourea
PubChem CID27162453
Molecular FormulaC21H16N4S2
Molecular Weight388.52 g/mol
Exact Mass388.08
IUPAC Name1-(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)-3-phenylthiourea
SMILESS=C(N=c1nc(-c2ccccc2)n(-c2ccccc2)s1)Nc1ccccc1
InChIInChI=1S/C21H16N4S2/c26-20(22-17-12-6-2-7-13-17)24-21-23-19(16-10-4-1-5-11-16)25(27-21)18-14-8-3-9-15-18/h1-15H,(H,22,26)
InChIKeyHFZBTCXFGRBKCG-UHFFFAOYSA-N
XLogP4.90
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)-4-methylbenzenesulfonamide
CID 12686867
1-(1-hydroxy-4-pyridinylidene)-3-phenylthiourea
CID 134114156
3-(4-methoxyphenyl)-N,2-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide
CID 70687827
2-[[2-(4-methoxyphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]ethanol;hydrobromide
CID 56964905
2-(3-methylphenyl)-3-phenyl-N-propan-2-yl-1,2,4-thiadiazol-5-imine
CID 11246275
N-methyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-imine
CID 175441066
N-methyl-2,3-bis(4-methylphenyl)-1,2,4-thiadiazol-5-imine
CID 11173955
3-[[2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]propan-1-ol
CID 11407091
(1E)-1-(5-oxo-1-phenylpyrazolidin-3-ylidene)-3-phenylthiourea
CID 135437500
(1E)-1-(3,4-dimethyl-1,3-thiazol-2-ylidene)-3-phenylthiourea
CID 5400558
ethyl 2-[[2-(4-nitrophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]acetate
CID 57326223
(1Z)-1-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)-3-phenylthiourea
CID 6339644

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)-3-phenylthiourea?
The IUPAC name of 1-(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)-3-phenylthiourea (CID 27162453) is 1-(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)-3-phenylthiourea.
What is the SMILES notation for 1-(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)-3-phenylthiourea?
The canonical SMILES for 1-(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)-3-phenylthiourea is S=C(N=c1nc(-c2ccccc2)n(-c2ccccc2)s1)Nc1ccccc1.
What is the InChIKey of 1-(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)-3-phenylthiourea?
The InChIKey is HFZBTCXFGRBKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4S2/c26-20(22-17-12-6-2-7-13-17)24-21-23-19(16-10-4-1-5-11-16)25(27-21)18-14-8-3-9-15-18/h1-15H,(H,22,26).
What are the key properties of 1-(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)-3-phenylthiourea?
1-(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)-3-phenylthiourea has a molecular weight of 388.52 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)-3-phenylthiourea is sourced from PubChem (CID 27162453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).