N-(cyanomethyl)-N-(diphenoxyphosphorylmethyl)benzenesulfinothioamide

C21H19N2O3PS2 — CID 172753135

IUPACN-(cyanomethyl)-N-(diphenoxyphosphorylmethyl)benzenesulfinothioamide
SMILESN#CCN(CP(=O)(Oc1ccccc1)Oc1ccccc1)S(=S)c1ccccc1
InChIInChI=1S/C21H19N2O3PS2/c22-16-17-23(29(28)21-14-8-3-9-15-21)18-27(24,25-19-10-4-1-5-11-19)26-20-12-6-2-7-13-20/h1-15H,17-18H2
InChIKeyKQPKCCDRAWIXFS-UHFFFAOYSA-N
MW442.50 g/mol
LogP5.17
Rot. Bonds9

About N-(cyanomethyl)-N-(diphenoxyphosphorylmethyl)benzenesulfinothioamide

N-(cyanomethyl)-N-(diphenoxyphosphorylmethyl)benzenesulfinothioamide (PubChem CID 172753135) has the molecular formula C21H19N2O3PS2 and a molecular weight of 442.50 g/mol. Its IUPAC name is N-(cyanomethyl)-N-(diphenoxyphosphorylmethyl)benzenesulfinothioamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-(diphenoxyphosphorylmethyl)benzenesulfinothioamide
PubChem CID172753135
Molecular FormulaC21H19N2O3PS2
Molecular Weight442.50 g/mol
Exact Mass442.06
IUPAC NameN-(cyanomethyl)-N-(diphenoxyphosphorylmethyl)benzenesulfinothioamide
SMILESN#CCN(CP(=O)(Oc1ccccc1)Oc1ccccc1)S(=S)c1ccccc1
InChIInChI=1S/C21H19N2O3PS2/c22-16-17-23(29(28)21-14-8-3-9-15-21)18-27(24,25-19-10-4-1-5-11-19)26-20-12-6-2-7-13-20/h1-15H,17-18H2
InChIKeyKQPKCCDRAWIXFS-UHFFFAOYSA-N
XLogP5.17
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[cyanomethyl(diphenoxyphosphorylmethyl)sulfinamoyl]oxy-4-methoxybenzene
CID 172731287
2-[diphenoxyphosphorylmethyl(1,1,2,2,4,4,4-heptafluorobutyl)amino]acetonitrile
CID 151973157
[2-diphenoxyphosphorylethyl(phenoxy)phosphoryl]oxybenzene
CID 14550387
4-diphenoxyphosphoryl-3-methylbut-2-enenitrile
CID 74317219
[methoxy-[[methoxy(phenoxy)phosphoryl]methyl]phosphoryl]oxybenzene;dihydrate
CID 87979302
N-(cyanomethyl)-N-(diethoxyphosphorylmethyl)benzamide
CID 13292702
triphenyl phosphate;hydrate
CID 66881958
[1-methoxypropyl(phenoxy)phosphoryl]oxybenzene
CID 89300438
[2-dimethoxyphosphorylethyl(phenoxy)phosphoryl]oxybenzene
CID 132915786
N,N-bis(cyanomethyl)-3-phenoxypropanamide
CID 60592055
diphenyl hydrogen phosphate;dihydrate
CID 21115845
[benzyl(phenoxy)phosphoryl]oxymethanamine
CID 174833549

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-(diphenoxyphosphorylmethyl)benzenesulfinothioamide?
The IUPAC name of N-(cyanomethyl)-N-(diphenoxyphosphorylmethyl)benzenesulfinothioamide (CID 172753135) is N-(cyanomethyl)-N-(diphenoxyphosphorylmethyl)benzenesulfinothioamide.
What is the SMILES notation for N-(cyanomethyl)-N-(diphenoxyphosphorylmethyl)benzenesulfinothioamide?
The canonical SMILES for N-(cyanomethyl)-N-(diphenoxyphosphorylmethyl)benzenesulfinothioamide is N#CCN(CP(=O)(Oc1ccccc1)Oc1ccccc1)S(=S)c1ccccc1.
What is the InChIKey of N-(cyanomethyl)-N-(diphenoxyphosphorylmethyl)benzenesulfinothioamide?
The InChIKey is KQPKCCDRAWIXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N2O3PS2/c22-16-17-23(29(28)21-14-8-3-9-15-21)18-27(24,25-19-10-4-1-5-11-19)26-20-12-6-2-7-13-20/h1-15H,17-18H2.
What are the key properties of N-(cyanomethyl)-N-(diphenoxyphosphorylmethyl)benzenesulfinothioamide?
N-(cyanomethyl)-N-(diphenoxyphosphorylmethyl)benzenesulfinothioamide has a molecular weight of 442.50 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-(diphenoxyphosphorylmethyl)benzenesulfinothioamide is sourced from PubChem (CID 172753135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).