(1-oxo-3,6-dihydrothiazin-2-yl)-[2-[(tributyl-λ5-phosphanylidene)amino]phenyl]methanone

C23H37N2O2PS — CID 102013880

IUPAC(1-oxo-3,6-dihydrothiazin-2-yl)-[2-[(tributyl-λ5-phosphanylidene)amino]phenyl]methanone
SMILESCCCCP(CCCC)(CCCC)=Nc1ccccc1C(=O)N1CC=CCS1=O
InChIInChI=1S/C23H37N2O2PS/c1-4-7-17-28(18-8-5-2,19-9-6-3)24-22-15-11-10-14-21(22)23(26)25-16-12-13-20-29(25)27/h10-15H,4-9,16-20H2,1-3H3
InChIKeyMLBFAFWEPIESNT-UHFFFAOYSA-N
MW436.60 g/mol
LogP6.60
Rot. Bonds11

About (1-oxo-3,6-dihydrothiazin-2-yl)-[2-[(tributyl-λ5-phosphanylidene)amino]phenyl]methanone

(1-oxo-3,6-dihydrothiazin-2-yl)-[2-[(tributyl-λ5-phosphanylidene)amino]phenyl]methanone (PubChem CID 102013880) has the molecular formula C23H37N2O2PS and a molecular weight of 436.60 g/mol. Its IUPAC name is (1-oxo-3,6-dihydrothiazin-2-yl)-[2-[(tributyl-λ5-phosphanylidene)amino]phenyl]methanone.

Molecular Properties

Compound Name(1-oxo-3,6-dihydrothiazin-2-yl)-[2-[(tributyl-λ5-phosphanylidene)amino]phenyl]methanone
PubChem CID102013880
Molecular FormulaC23H37N2O2PS
Molecular Weight436.60 g/mol
Exact Mass436.23
IUPAC Name(1-oxo-3,6-dihydrothiazin-2-yl)-[2-[(tributyl-λ5-phosphanylidene)amino]phenyl]methanone
SMILESCCCCP(CCCC)(CCCC)=Nc1ccccc1C(=O)N1CC=CCS1=O
InChIInChI=1S/C23H37N2O2PS/c1-4-7-17-28(18-8-5-2,19-9-6-3)24-22-15-11-10-14-21(22)23(26)25-16-12-13-20-29(25)27/h10-15H,4-9,16-20H2,1-3H3
InChIKeyMLBFAFWEPIESNT-UHFFFAOYSA-N
XLogP6.60
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2-azidophenyl)-(1-oxo-3,6-dihydrothiazin-2-yl)methanone
CID 102013919
N-(2-hydroxycyclohex-3-en-1-yl)-2-[(tributyl-λ5-phosphanylidene)amino]benzenesulfonamide
CID 11248370
N-(tributyl-lambda5-phosphanylidene)benzamide
CID 14957418
[butyl(phenyl)phosphoryl]-[2-[butyl(phenyl)phosphoryl]carbonylphenyl]methanone
CID 58825409
2-(heptylideneamino)benzoic acid
CID 24833810
decane;phthalic acid
CID 158763790
3-(1H-indol-3-yl)-1-methyl-4-[(tributyl-λ5-phosphanylidene)amino]pyrrole-2,5-dione
CID 10623032
ethane;hexane;2-hydroxybenzamide
CID 143703157
3,6-dihydro-2H-pyridin-1-yl-[2-(ethylamino)phenyl]methanone
CID 114411450
2-butylbenzamide
CID 15468173
[4-(2-pentoxybenzoyl)piperazin-1-yl]-(2-pentoxyphenyl)methanone
CID 4947734
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]pentan-1-one
CID 108534806

Frequently Asked Questions

What is the IUPAC name of (1-oxo-3,6-dihydrothiazin-2-yl)-[2-[(tributyl-λ5-phosphanylidene)amino]phenyl]methanone?
The IUPAC name of (1-oxo-3,6-dihydrothiazin-2-yl)-[2-[(tributyl-λ5-phosphanylidene)amino]phenyl]methanone (CID 102013880) is (1-oxo-3,6-dihydrothiazin-2-yl)-[2-[(tributyl-λ5-phosphanylidene)amino]phenyl]methanone.
What is the SMILES notation for (1-oxo-3,6-dihydrothiazin-2-yl)-[2-[(tributyl-λ5-phosphanylidene)amino]phenyl]methanone?
The canonical SMILES for (1-oxo-3,6-dihydrothiazin-2-yl)-[2-[(tributyl-λ5-phosphanylidene)amino]phenyl]methanone is CCCCP(CCCC)(CCCC)=Nc1ccccc1C(=O)N1CC=CCS1=O.
What is the InChIKey of (1-oxo-3,6-dihydrothiazin-2-yl)-[2-[(tributyl-λ5-phosphanylidene)amino]phenyl]methanone?
The InChIKey is MLBFAFWEPIESNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N2O2PS/c1-4-7-17-28(18-8-5-2,19-9-6-3)24-22-15-11-10-14-21(22)23(26)25-16-12-13-20-29(25)27/h10-15H,4-9,16-20H2,1-3H3.
What are the key properties of (1-oxo-3,6-dihydrothiazin-2-yl)-[2-[(tributyl-λ5-phosphanylidene)amino]phenyl]methanone?
(1-oxo-3,6-dihydrothiazin-2-yl)-[2-[(tributyl-λ5-phosphanylidene)amino]phenyl]methanone has a molecular weight of 436.60 g/mol, XLogP of 6.60, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-3,6-dihydrothiazin-2-yl)-[2-[(tributyl-λ5-phosphanylidene)amino]phenyl]methanone is sourced from PubChem (CID 102013880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).