benzyl N-[2-[[hydroxy(methyl)phosphinothioyl]methylamino]-2-oxoethyl]carbamate

C12H17N2O4PS — CID 24971441

IUPACbenzyl N-[2-[[hydroxy(methyl)phosphinothioyl]methylamino]-2-oxoethyl]carbamate
SMILESCP(O)(=S)CNC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C12H17N2O4PS/c1-19(17,20)9-14-11(15)7-13-12(16)18-8-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,16)(H,14,15)(H,17,20)
InChIKeyVKQPGHNXUFJXTA-UHFFFAOYSA-N
MW316.32 g/mol
LogP1.00
Rot. Bonds6

About benzyl N-[2-[[hydroxy(methyl)phosphinothioyl]methylamino]-2-oxoethyl]carbamate

benzyl N-[2-[[hydroxy(methyl)phosphinothioyl]methylamino]-2-oxoethyl]carbamate (PubChem CID 24971441) has the molecular formula C12H17N2O4PS and a molecular weight of 316.32 g/mol. Its IUPAC name is benzyl N-[2-[[hydroxy(methyl)phosphinothioyl]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[hydroxy(methyl)phosphinothioyl]methylamino]-2-oxoethyl]carbamate
PubChem CID24971441
Molecular FormulaC12H17N2O4PS
Molecular Weight316.32 g/mol
Exact Mass316.06
IUPAC Namebenzyl N-[2-[[hydroxy(methyl)phosphinothioyl]methylamino]-2-oxoethyl]carbamate
SMILESCP(O)(=S)CNC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C12H17N2O4PS/c1-19(17,20)9-14-11(15)7-13-12(16)18-8-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,16)(H,14,15)(H,17,20)
InChIKeyVKQPGHNXUFJXTA-UHFFFAOYSA-N
XLogP1.00
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-[2-[[hydroxy(methyl)phosphinothioyl]methylamino]-2-oxoethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[hydroxy(methyl)phosphinothioyl]methylamino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[[hydroxy(methyl)phosphinothioyl]methylamino]-2-oxoethyl]carbamate (CID 24971441) is benzyl N-[2-[[hydroxy(methyl)phosphinothioyl]methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[hydroxy(methyl)phosphinothioyl]methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[hydroxy(methyl)phosphinothioyl]methylamino]-2-oxoethyl]carbamate is CP(O)(=S)CNC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[[hydroxy(methyl)phosphinothioyl]methylamino]-2-oxoethyl]carbamate?
The InChIKey is VKQPGHNXUFJXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2O4PS/c1-19(17,20)9-14-11(15)7-13-12(16)18-8-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,16)(H,14,15)(H,17,20).
What are the key properties of benzyl N-[2-[[hydroxy(methyl)phosphinothioyl]methylamino]-2-oxoethyl]carbamate?
benzyl N-[2-[[hydroxy(methyl)phosphinothioyl]methylamino]-2-oxoethyl]carbamate has a molecular weight of 316.32 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[hydroxy(methyl)phosphinothioyl]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 24971441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).