S-(4-methylphenyl) 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate

C32H26NOPS — CID 101374803

IUPACS-(4-methylphenyl) 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate
SMILESCc1ccc(SC(=O)c2ccccc2N=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H26NOPS/c1-25-21-23-29(24-22-25)36-32(34)30-19-11-12-20-31(30)33-35(26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28/h2-24H,1H3
InChIKeyHQYWHQGHIDRSHR-UHFFFAOYSA-N
MW503.61 g/mol
LogP7.74
Rot. Bonds6

About S-(4-methylphenyl) 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate

S-(4-methylphenyl) 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate (PubChem CID 101374803) has the molecular formula C32H26NOPS and a molecular weight of 503.61 g/mol. Its IUPAC name is S-(4-methylphenyl) 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate
PubChem CID101374803
Molecular FormulaC32H26NOPS
Molecular Weight503.61 g/mol
Exact Mass503.15
IUPAC NameS-(4-methylphenyl) 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate
SMILESCc1ccc(SC(=O)c2ccccc2N=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H26NOPS/c1-25-21-23-29(24-22-25)36-32(34)30-19-11-12-20-31(30)33-35(26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28/h2-24H,1H3
InChIKeyHQYWHQGHIDRSHR-UHFFFAOYSA-N
XLogP7.74
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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
S-[2-(2-iodophenyl)ethyl] 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate
CID 101374812
4-methyl-N-(triphenyl-λ5-phosphanylidene)benzamide
CID 13438783
S-(4-methylphenyl) 9-oxothioxanthene-4-carbothioate
CID 177065206
S-phenyl 2-benzoyl-4-methylbenzenecarbothioate
CID 10544566
S-(4-methylphenyl) 2,5-dichloropyridine-3-carbothioate
CID 2800038
S-pyridin-4-yl 2-(2,2-diphenylethenylideneamino)benzenecarbothioate
CID 11632845
1-[5-methyl-2-[(triphenyl-λ5-phosphanylidene)amino]phenyl]-N-[[5-methyl-2-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methyl]methanamine
CID 10417758
N-[2-chloro-1-diphenylphosphoryl-2-(4-methylphenyl)sulfanylethenyl]benzamide
CID 3438754
(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

Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate?
The IUPAC name of S-(4-methylphenyl) 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate (CID 101374803) is S-(4-methylphenyl) 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate.
What is the SMILES notation for S-(4-methylphenyl) 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate?
The canonical SMILES for S-(4-methylphenyl) 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate is Cc1ccc(SC(=O)c2ccccc2N=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of S-(4-methylphenyl) 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate?
The InChIKey is HQYWHQGHIDRSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26NOPS/c1-25-21-23-29(24-22-25)36-32(34)30-19-11-12-20-31(30)33-35(26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28/h2-24H,1H3.
What are the key properties of S-(4-methylphenyl) 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate?
S-(4-methylphenyl) 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate has a molecular weight of 503.61 g/mol, XLogP of 7.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate is sourced from PubChem (CID 101374803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).