methyl N-[[N-chloro-2-[ethyl(phenoxy)phosphinothioyl]anilino]sulfanyl-methylcarbamoyl]oxyethanimidothioate

C19H23ClN3O3PS3 — CID 88814837

IUPACmethyl N-[[N-chloro-2-[ethyl(phenoxy)phosphinothioyl]anilino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
SMILESCCP(=S)(Oc1ccccc1)c1ccccc1N(Cl)SN(C)C(=O)ON=C(C)SC
InChIInChI=1S/C19H23ClN3O3PS3/c1-5-27(28,26-16-11-7-6-8-12-16)18-14-10-9-13-17(18)23(20)30-22(3)19(24)25-21-15(2)29-4/h6-14H,5H2,1-4H3
InChIKeyJUZKCBMONHJUPF-UHFFFAOYSA-N
MW504.04 g/mol
LogP6.09
Rot. Bonds8

About methyl N-[[N-chloro-2-[ethyl(phenoxy)phosphinothioyl]anilino]sulfanyl-methylcarbamoyl]oxyethanimidothioate

methyl N-[[N-chloro-2-[ethyl(phenoxy)phosphinothioyl]anilino]sulfanyl-methylcarbamoyl]oxyethanimidothioate (PubChem CID 88814837) has the molecular formula C19H23ClN3O3PS3 and a molecular weight of 504.04 g/mol. Its IUPAC name is methyl N-[[N-chloro-2-[ethyl(phenoxy)phosphinothioyl]anilino]sulfanyl-methylcarbamoyl]oxyethanimidothioate.

Molecular Properties

Compound Namemethyl N-[[N-chloro-2-[ethyl(phenoxy)phosphinothioyl]anilino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
PubChem CID88814837
Molecular FormulaC19H23ClN3O3PS3
Molecular Weight504.04 g/mol
Exact Mass503.03
IUPAC Namemethyl N-[[N-chloro-2-[ethyl(phenoxy)phosphinothioyl]anilino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
SMILESCCP(=S)(Oc1ccccc1)c1ccccc1N(Cl)SN(C)C(=O)ON=C(C)SC
InChIInChI=1S/C19H23ClN3O3PS3/c1-5-27(28,26-16-11-7-6-8-12-16)18-14-10-9-13-17(18)23(20)30-22(3)19(24)25-21-15(2)29-4/h6-14H,5H2,1-4H3
InChIKeyJUZKCBMONHJUPF-UHFFFAOYSA-N
XLogP6.09
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.04
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxybenzoic acid
CID 54051687
methyl N-[methyl(phenyl)carbamoyl]oxyethanimidothioate
CID 173368997
methyl (1Z)-N-[methyl(phenylsulfanylsulfinyl)carbamoyl]oxyethanimidothioate
CID 6510011
methyl (1E)-N-[methyl-[2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate
CID 88733596
methyl N-[[[methoxy(phenyl)phosphinothioyl]-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate
CID 148919711
methyl (1Z)-N-[[diethoxyphosphoryl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
CID 6510020
methyl N-[[(2,6-ditert-butyl-4-formylphenoxy)carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
CID 54244948
(ethanethioylamino) N-methyl-N-[[methyl(phenoxy)phosphinothioyl]methylamino]sulfanylcarbamate
CID 88811697
methyl (1E)-N-[[(2,6-dichlorobenzoyl)-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate
CID 177462973
methyl (1E)-N-[[benzyl-[ethoxy(phenyl)phosphinothioyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate
CID 88776706
phenyl N-methyl-N-[2-[methyl(phenoxycarbonyl)amino]ethyl]carbamate
CID 124926393
methyl (1E)-N-[[[phenyl(propan-2-yloxy)phosphinothioyl]-propan-2-ylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate
CID 88776813

Frequently Asked Questions

What is the IUPAC name of methyl N-[[N-chloro-2-[ethyl(phenoxy)phosphinothioyl]anilino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The IUPAC name of methyl N-[[N-chloro-2-[ethyl(phenoxy)phosphinothioyl]anilino]sulfanyl-methylcarbamoyl]oxyethanimidothioate (CID 88814837) is methyl N-[[N-chloro-2-[ethyl(phenoxy)phosphinothioyl]anilino]sulfanyl-methylcarbamoyl]oxyethanimidothioate.
What is the SMILES notation for methyl N-[[N-chloro-2-[ethyl(phenoxy)phosphinothioyl]anilino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The canonical SMILES for methyl N-[[N-chloro-2-[ethyl(phenoxy)phosphinothioyl]anilino]sulfanyl-methylcarbamoyl]oxyethanimidothioate is CCP(=S)(Oc1ccccc1)c1ccccc1N(Cl)SN(C)C(=O)ON=C(C)SC.
What is the InChIKey of methyl N-[[N-chloro-2-[ethyl(phenoxy)phosphinothioyl]anilino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The InChIKey is JUZKCBMONHJUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN3O3PS3/c1-5-27(28,26-16-11-7-6-8-12-16)18-14-10-9-13-17(18)23(20)30-22(3)19(24)25-21-15(2)29-4/h6-14H,5H2,1-4H3.
What are the key properties of methyl N-[[N-chloro-2-[ethyl(phenoxy)phosphinothioyl]anilino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
methyl N-[[N-chloro-2-[ethyl(phenoxy)phosphinothioyl]anilino]sulfanyl-methylcarbamoyl]oxyethanimidothioate has a molecular weight of 504.04 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[N-chloro-2-[ethyl(phenoxy)phosphinothioyl]anilino]sulfanyl-methylcarbamoyl]oxyethanimidothioate is sourced from PubChem (CID 88814837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).