N-(2-dimethoxyphosphoryl-2-phenylethylidene)methanethioamide

C11H14NO3PS — CID 123612882

IUPACN-(2-dimethoxyphosphoryl-2-phenylethylidene)methanethioamide
SMILESCOP(=O)(OC)C(/C=N/C=S)c1ccccc1
InChIInChI=1S/C11H14NO3PS/c1-14-16(13,15-2)11(8-12-9-17)10-6-4-3-5-7-10/h3-9,11H,1-2H3/b12-8+
InChIKeyYSROOALECDYFMG-XYOKQWHBSA-N
MW271.28 g/mol
LogP3.24
Rot. Bonds6

About N-(2-dimethoxyphosphoryl-2-phenylethylidene)methanethioamide

N-(2-dimethoxyphosphoryl-2-phenylethylidene)methanethioamide (PubChem CID 123612882) has the molecular formula C11H14NO3PS and a molecular weight of 271.28 g/mol. Its IUPAC name is N-(2-dimethoxyphosphoryl-2-phenylethylidene)methanethioamide.

Molecular Properties

Compound NameN-(2-dimethoxyphosphoryl-2-phenylethylidene)methanethioamide
PubChem CID123612882
Molecular FormulaC11H14NO3PS
Molecular Weight271.28 g/mol
Exact Mass271.04
IUPAC NameN-(2-dimethoxyphosphoryl-2-phenylethylidene)methanethioamide
SMILESCOP(=O)(OC)C(/C=N/C=S)c1ccccc1
InChIInChI=1S/C11H14NO3PS/c1-14-16(13,15-2)11(8-12-9-17)10-6-4-3-5-7-10/h3-9,11H,1-2H3/b12-8+
InChIKeyYSROOALECDYFMG-XYOKQWHBSA-N
XLogP3.24
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl ((benzylideneamino)methyl)phosphonate
CID 9582088
N-(diethoxyphosphorylmethyl)-1-phenylmethanimine
CID 2773681
(2-Diethoxyphosphoryl-2-isothiocyanatoethyl)benzene
CID 56682176
N-benzylidene-1-diethoxyphosphoryl-1-methylethylamine
CID 129802974
lithium (E)-N-(diethoxyphosphorylmethyl)-1-phenylmethanimine
CID 10901383
(E)-N-(1-diethoxyphosphorylethyl)-1-phenylmethanimine
CID 12361083
(E,E)-N-(diethoxyphosphorylmethyl)-4-phenylbut-3-en-1-imine
CID 139254804
Dimethyl N-benzylidene-aminomethylphosphonate
CID 54511350
N-diethoxyphosphoryl-2-phenylethanimine
CID 56635338
N-[[ethoxy(ethyl)phosphoryl]oxymethyl]-1-phenylmethanimine
CID 57232590
N-benzyl-3-[methoxy(methyl)phosphoryl]propan-1-imine
CID 57931924
N-[[ethoxy(ethyl)phosphoryl]methyl]-1-phenylmethanimine
CID 70373184

Frequently Asked Questions

What is the IUPAC name of N-(2-dimethoxyphosphoryl-2-phenylethylidene)methanethioamide?
The IUPAC name of N-(2-dimethoxyphosphoryl-2-phenylethylidene)methanethioamide (CID 123612882) is N-(2-dimethoxyphosphoryl-2-phenylethylidene)methanethioamide.
What is the SMILES notation for N-(2-dimethoxyphosphoryl-2-phenylethylidene)methanethioamide?
The canonical SMILES for N-(2-dimethoxyphosphoryl-2-phenylethylidene)methanethioamide is COP(=O)(OC)C(/C=N/C=S)c1ccccc1.
What is the InChIKey of N-(2-dimethoxyphosphoryl-2-phenylethylidene)methanethioamide?
The InChIKey is YSROOALECDYFMG-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H14NO3PS/c1-14-16(13,15-2)11(8-12-9-17)10-6-4-3-5-7-10/h3-9,11H,1-2H3/b12-8+.
What are the key properties of N-(2-dimethoxyphosphoryl-2-phenylethylidene)methanethioamide?
N-(2-dimethoxyphosphoryl-2-phenylethylidene)methanethioamide has a molecular weight of 271.28 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-dimethoxyphosphoryl-2-phenylethylidene)methanethioamide is sourced from PubChem (CID 123612882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).