S-(4-methylphenyl) 2-(2,2-diphenylethenylideneamino)benzenecarbothioate

C28H21NOS — CID 101374813

IUPACS-(4-methylphenyl) 2-(2,2-diphenylethenylideneamino)benzenecarbothioate
SMILESCc1ccc(SC(=O)c2ccccc2N=C=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H21NOS/c1-21-16-18-24(19-17-21)31-28(30)25-14-8-9-15-27(25)29-20-26(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-19H,1H3
InChIKeyOMLSTZPTWDCKFX-UHFFFAOYSA-N
MW419.55 g/mol
LogP7.36
Rot. Bonds5

About S-(4-methylphenyl) 2-(2,2-diphenylethenylideneamino)benzenecarbothioate

S-(4-methylphenyl) 2-(2,2-diphenylethenylideneamino)benzenecarbothioate (PubChem CID 101374813) has the molecular formula C28H21NOS and a molecular weight of 419.55 g/mol. Its IUPAC name is S-(4-methylphenyl) 2-(2,2-diphenylethenylideneamino)benzenecarbothioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 2-(2,2-diphenylethenylideneamino)benzenecarbothioate
PubChem CID101374813
Molecular FormulaC28H21NOS
Molecular Weight419.55 g/mol
Exact Mass419.13
IUPAC NameS-(4-methylphenyl) 2-(2,2-diphenylethenylideneamino)benzenecarbothioate
SMILESCc1ccc(SC(=O)c2ccccc2N=C=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H21NOS/c1-21-16-18-24(19-17-21)31-28(30)25-14-8-9-15-27(25)29-20-26(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-19H,1H3
InChIKeyOMLSTZPTWDCKFX-UHFFFAOYSA-N
XLogP7.36
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-phenylprop-1-enylideneamino)benzenecarbothioate
CID 101374814
S-pyridin-4-yl 2-(2,2-diphenylethenylideneamino)benzenecarbothioate
CID 11632845
S-(4-methylphenyl) 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate
CID 101374803
N-benzhydrylidene-2-(2,2-diphenylethenylideneamino)benzamide
CID 11306080
S-phenyl 2-benzoyl-4-methylbenzenecarbothioate
CID 10544566
N-[2-[methoxy(methylsulfanyl)methyl]phenyl]-2,2-diphenylethenimine
CID 71531727
(Z)-3-(4-methylphenyl)sulfanyl-3-phenylprop-2-enoic acid
CID 5385343
4-hydroxy-3-(4-methylphenyl)sulfanyl-4-phenylbut-3-en-2-one
CID 3570696
S-[4-(4-benzoylsulfanylphenyl)sulfanylphenyl] benzenecarbothioate
CID 569413
S-(4-methylphenyl) 9-oxothioxanthene-4-carbothioate
CID 177065206
1-isothiocyanato-2-(1,2,2-triphenylethenyl)benzene
CID 168721468
2,2-diphenyl-N-[2-(2-trimethylsilylethynyl)phenyl]ethenimine
CID 10832689

Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) 2-(2,2-diphenylethenylideneamino)benzenecarbothioate?
The IUPAC name of S-(4-methylphenyl) 2-(2,2-diphenylethenylideneamino)benzenecarbothioate (CID 101374813) is S-(4-methylphenyl) 2-(2,2-diphenylethenylideneamino)benzenecarbothioate.
What is the SMILES notation for S-(4-methylphenyl) 2-(2,2-diphenylethenylideneamino)benzenecarbothioate?
The canonical SMILES for S-(4-methylphenyl) 2-(2,2-diphenylethenylideneamino)benzenecarbothioate is Cc1ccc(SC(=O)c2ccccc2N=C=C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of S-(4-methylphenyl) 2-(2,2-diphenylethenylideneamino)benzenecarbothioate?
The InChIKey is OMLSTZPTWDCKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NOS/c1-21-16-18-24(19-17-21)31-28(30)25-14-8-9-15-27(25)29-20-26(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-19H,1H3.
What are the key properties of S-(4-methylphenyl) 2-(2,2-diphenylethenylideneamino)benzenecarbothioate?
S-(4-methylphenyl) 2-(2,2-diphenylethenylideneamino)benzenecarbothioate has a molecular weight of 419.55 g/mol, XLogP of 7.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) 2-(2,2-diphenylethenylideneamino)benzenecarbothioate is sourced from PubChem (CID 101374813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).