S-pyridin-4-yl 2-(2,2-diphenylethenylideneamino)benzenecarbothioate

C26H18N2OS — CID 11632845

IUPACS-pyridin-4-yl 2-(2,2-diphenylethenylideneamino)benzenecarbothioate
SMILESO=C(Sc1ccncc1)c1ccccc1N=C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H18N2OS/c29-26(30-22-15-17-27-18-16-22)23-13-7-8-14-25(23)28-19-24(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-18H
InChIKeyKRWYKSXPUKUOKY-UHFFFAOYSA-N
MW406.51 g/mol
LogP6.45
Rot. Bonds5

About S-pyridin-4-yl 2-(2,2-diphenylethenylideneamino)benzenecarbothioate

S-pyridin-4-yl 2-(2,2-diphenylethenylideneamino)benzenecarbothioate (PubChem CID 11632845) has the molecular formula C26H18N2OS and a molecular weight of 406.51 g/mol. Its IUPAC name is S-pyridin-4-yl 2-(2,2-diphenylethenylideneamino)benzenecarbothioate.

Molecular Properties

Compound NameS-pyridin-4-yl 2-(2,2-diphenylethenylideneamino)benzenecarbothioate
PubChem CID11632845
Molecular FormulaC26H18N2OS
Molecular Weight406.51 g/mol
Exact Mass406.11
IUPAC NameS-pyridin-4-yl 2-(2,2-diphenylethenylideneamino)benzenecarbothioate
SMILESO=C(Sc1ccncc1)c1ccccc1N=C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H18N2OS/c29-26(30-22-15-17-27-18-16-22)23-13-7-8-14-25(23)28-19-24(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-18H
InChIKeyKRWYKSXPUKUOKY-UHFFFAOYSA-N
XLogP6.45
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-(4-methylphenyl) 2-(2,2-diphenylethenylideneamino)benzenecarbothioate
CID 101374813
S-(4-methylphenyl) 2-(2-phenylprop-1-enylideneamino)benzenecarbothioate
CID 101374814
N-benzhydrylidene-2-(2,2-diphenylethenylideneamino)benzamide
CID 11306080
2,2-diphenyl-N-[2-(2-trimethylsilylethynyl)phenyl]ethenimine
CID 10832689
benzamide;pyridine-4-carboxamide
CID 175267661
S-(4-methylphenyl) 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate
CID 101374803
1-S,4-S-diphenyl benzene-1,4-dicarbothioate
CID 15851968
S-[4-(4-benzoylsulfanylphenyl)sulfanylphenyl] benzenecarbothioate
CID 569413
tris(phenyl(pyridin-4-yl)methanone);trichlororuthenium
CID 4004269
1-isothiocyanato-2-(1,2,2-triphenylethenyl)benzene
CID 168721468
4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate
CID 20695320
S-(4-chlorophenyl) 2-phenoxypyridine-3-carbothioate
CID 2797684

Frequently Asked Questions

What is the IUPAC name of S-pyridin-4-yl 2-(2,2-diphenylethenylideneamino)benzenecarbothioate?
The IUPAC name of S-pyridin-4-yl 2-(2,2-diphenylethenylideneamino)benzenecarbothioate (CID 11632845) is S-pyridin-4-yl 2-(2,2-diphenylethenylideneamino)benzenecarbothioate.
What is the SMILES notation for S-pyridin-4-yl 2-(2,2-diphenylethenylideneamino)benzenecarbothioate?
The canonical SMILES for S-pyridin-4-yl 2-(2,2-diphenylethenylideneamino)benzenecarbothioate is O=C(Sc1ccncc1)c1ccccc1N=C=C(c1ccccc1)c1ccccc1.
What is the InChIKey of S-pyridin-4-yl 2-(2,2-diphenylethenylideneamino)benzenecarbothioate?
The InChIKey is KRWYKSXPUKUOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2OS/c29-26(30-22-15-17-27-18-16-22)23-13-7-8-14-25(23)28-19-24(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-18H.
What are the key properties of S-pyridin-4-yl 2-(2,2-diphenylethenylideneamino)benzenecarbothioate?
S-pyridin-4-yl 2-(2,2-diphenylethenylideneamino)benzenecarbothioate has a molecular weight of 406.51 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-pyridin-4-yl 2-(2,2-diphenylethenylideneamino)benzenecarbothioate is sourced from PubChem (CID 11632845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).