methyl N-[[tert-butyl-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate

C14H28N3O4PS2 — CID 54068505

IUPACmethyl N-[[tert-butyl-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
SMILESCSC(C)=NOC(=O)N(C)SN(P1OCC(C)(C)CO1)C(C)(C)C
InChIInChI=1S/C14H28N3O4PS2/c1-11(23-8)15-21-12(18)16(7)24-17(13(2,3)4)22-19-9-14(5,6)10-20-22/h9-10H2,1-8H3
InChIKeyMETCBPIOYIMIBR-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.71
Rot. Bonds4

About methyl N-[[tert-butyl-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate

methyl N-[[tert-butyl-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate (PubChem CID 54068505) has the molecular formula C14H28N3O4PS2 and a molecular weight of 397.50 g/mol. Its IUPAC name is methyl N-[[tert-butyl-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate.

Molecular Properties

Compound Namemethyl N-[[tert-butyl-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
PubChem CID54068505
Molecular FormulaC14H28N3O4PS2
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Namemethyl N-[[tert-butyl-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
SMILESCSC(C)=NOC(=O)N(C)SN(P1OCC(C)(C)CO1)C(C)(C)C
InChIInChI=1S/C14H28N3O4PS2/c1-11(23-8)15-21-12(18)16(7)24-17(13(2,3)4)22-19-9-14(5,6)10-20-22/h9-10H2,1-8H3
InChIKeyMETCBPIOYIMIBR-UHFFFAOYSA-N
XLogP4.71
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.71
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': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[tert-butyl-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The IUPAC name of methyl N-[[tert-butyl-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate (CID 54068505) is methyl N-[[tert-butyl-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate.
What is the SMILES notation for methyl N-[[tert-butyl-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The canonical SMILES for methyl N-[[tert-butyl-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate is CSC(C)=NOC(=O)N(C)SN(P1OCC(C)(C)CO1)C(C)(C)C.
What is the InChIKey of methyl N-[[tert-butyl-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The InChIKey is METCBPIOYIMIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N3O4PS2/c1-11(23-8)15-21-12(18)16(7)24-17(13(2,3)4)22-19-9-14(5,6)10-20-22/h9-10H2,1-8H3.
What are the key properties of methyl N-[[tert-butyl-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
methyl N-[[tert-butyl-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate has a molecular weight of 397.50 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[tert-butyl-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate is sourced from PubChem (CID 54068505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).