benzyl N-[1-bis(4-methylsulfanylphenoxy)phosphorylpropyl]carbamate

C25H28NO5PS2 — CID 53320000

IUPACbenzyl N-[1-bis(4-methylsulfanylphenoxy)phosphorylpropyl]carbamate
SMILESCCC(NC(=O)OCc1ccccc1)P(=O)(Oc1ccc(SC)cc1)Oc1ccc(SC)cc1
InChIInChI=1S/C25H28NO5PS2/c1-4-24(26-25(27)29-18-19-8-6-5-7-9-19)32(28,30-20-10-14-22(33-2)15-11-20)31-21-12-16-23(34-3)17-13-21/h5-17,24H,4,18H2,1-3H3,(H,26,27)
InChIKeyNDNVVCSBFSHJDF-UHFFFAOYSA-N
MW517.61 g/mol
LogP7.44
Rot. Bonds11

About benzyl N-[1-bis(4-methylsulfanylphenoxy)phosphorylpropyl]carbamate

benzyl N-[1-bis(4-methylsulfanylphenoxy)phosphorylpropyl]carbamate (PubChem CID 53320000) has the molecular formula C25H28NO5PS2 and a molecular weight of 517.61 g/mol. Its IUPAC name is benzyl N-[1-bis(4-methylsulfanylphenoxy)phosphorylpropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-bis(4-methylsulfanylphenoxy)phosphorylpropyl]carbamate
PubChem CID53320000
Molecular FormulaC25H28NO5PS2
Molecular Weight517.61 g/mol
Exact Mass517.11
IUPAC Namebenzyl N-[1-bis(4-methylsulfanylphenoxy)phosphorylpropyl]carbamate
SMILESCCC(NC(=O)OCc1ccccc1)P(=O)(Oc1ccc(SC)cc1)Oc1ccc(SC)cc1
InChIInChI=1S/C25H28NO5PS2/c1-4-24(26-25(27)29-18-19-8-6-5-7-9-19)32(28,30-20-10-14-22(33-2)15-11-20)31-21-12-16-23(34-3)17-13-21/h5-17,24H,4,18H2,1-3H3,(H,26,27)
InChIKeyNDNVVCSBFSHJDF-UHFFFAOYSA-N
XLogP7.44
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[1-bis(4-methylsulfanylphenoxy)phosphorylpropyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

benzyl N-[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]carbamate
CID 53318677
benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate
CID 26477193
benzyl N-[(1S)-1-dimethoxyphosphorylpropyl]carbamate
CID 101044856
benzyl N-[(1S)-1-bis(4-propan-2-ylphenoxy)phosphorylpentyl]carbamate
CID 53318202
benzyl N-[1-diphenoxyphosphoryl-2-(4-fluorophenyl)ethyl]carbamate
CID 155541554
benzyl N-[2-(4-hydroxyphenyl)-1-[methoxy(phenoxy)phosphoryl]ethyl]carbamate
CID 155539004
benzyl N-[(1S)-1-bis(4-tert-butylphenoxy)phosphorylethyl]carbamate
CID 53323959
[2-methyl-1-(4-methylsulfanylphenoxy)carbonyloxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 118017305
benzyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
CID 16718808
(2R,3S)-2-hydroxy-4-(4-methylsulfanylphenyl)-3-(phenylmethoxycarbonylamino)butanoic acid
CID 57125389
benzyl N-[1-bis(phenylmethoxy)phosphoryl-3-methylbutyl]carbamate
CID 15855202
benzyl N-[2-[[(2S)-1-[[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]amino]-1-oxo-4-phenylbutan-2-yl]-butylamino]-2-oxoethyl]carbamate
CID 53317817

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-bis(4-methylsulfanylphenoxy)phosphorylpropyl]carbamate?
The IUPAC name of benzyl N-[1-bis(4-methylsulfanylphenoxy)phosphorylpropyl]carbamate (CID 53320000) is benzyl N-[1-bis(4-methylsulfanylphenoxy)phosphorylpropyl]carbamate.
What is the SMILES notation for benzyl N-[1-bis(4-methylsulfanylphenoxy)phosphorylpropyl]carbamate?
The canonical SMILES for benzyl N-[1-bis(4-methylsulfanylphenoxy)phosphorylpropyl]carbamate is CCC(NC(=O)OCc1ccccc1)P(=O)(Oc1ccc(SC)cc1)Oc1ccc(SC)cc1.
What is the InChIKey of benzyl N-[1-bis(4-methylsulfanylphenoxy)phosphorylpropyl]carbamate?
The InChIKey is NDNVVCSBFSHJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28NO5PS2/c1-4-24(26-25(27)29-18-19-8-6-5-7-9-19)32(28,30-20-10-14-22(33-2)15-11-20)31-21-12-16-23(34-3)17-13-21/h5-17,24H,4,18H2,1-3H3,(H,26,27).
What are the key properties of benzyl N-[1-bis(4-methylsulfanylphenoxy)phosphorylpropyl]carbamate?
benzyl N-[1-bis(4-methylsulfanylphenoxy)phosphorylpropyl]carbamate has a molecular weight of 517.61 g/mol, XLogP of 7.44, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-bis(4-methylsulfanylphenoxy)phosphorylpropyl]carbamate is sourced from PubChem (CID 53320000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).