methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)-propan-2-ylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate

C13H26N3O4PS3 — CID 3055502

IUPACmethyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)-propan-2-ylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
SMILESCSC(C)=NOC(=O)N(C)SN(C(C)C)P1(=S)OCC(C)(C)CO1
InChIInChI=1S/C13H26N3O4PS3/c1-10(2)16(21(22)18-8-13(4,5)9-19-21)24-15(6)12(17)20-14-11(3)23-7/h10H,8-9H2,1-7H3
InChIKeyCQCSDIDXUWXZQH-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.32
Rot. Bonds5

About methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)-propan-2-ylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate

methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)-propan-2-ylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate (PubChem CID 3055502) has the molecular formula C13H26N3O4PS3 and a molecular weight of 415.54 g/mol. Its IUPAC name is methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)-propan-2-ylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate.

Molecular Properties

Compound Namemethyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)-propan-2-ylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
PubChem CID3055502
Molecular FormulaC13H26N3O4PS3
Molecular Weight415.54 g/mol
Exact Mass415.08
IUPAC Namemethyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)-propan-2-ylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
SMILESCSC(C)=NOC(=O)N(C)SN(C(C)C)P1(=S)OCC(C)(C)CO1
InChIInChI=1S/C13H26N3O4PS3/c1-10(2)16(21(22)18-8-13(4,5)9-19-21)24-15(6)12(17)20-14-11(3)23-7/h10H,8-9H2,1-7H3
InChIKeyCQCSDIDXUWXZQH-UHFFFAOYSA-N
XLogP4.32
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.32
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-[[(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)-propan-2-ylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The IUPAC name of methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)-propan-2-ylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate (CID 3055502) is methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)-propan-2-ylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate.
What is the SMILES notation for methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)-propan-2-ylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The canonical SMILES for methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)-propan-2-ylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate is CSC(C)=NOC(=O)N(C)SN(C(C)C)P1(=S)OCC(C)(C)CO1.
What is the InChIKey of methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)-propan-2-ylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The InChIKey is CQCSDIDXUWXZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N3O4PS3/c1-10(2)16(21(22)18-8-13(4,5)9-19-21)24-15(6)12(17)20-14-11(3)23-7/h10H,8-9H2,1-7H3.
What are the key properties of methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)-propan-2-ylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)-propan-2-ylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate has a molecular weight of 415.54 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)-propan-2-ylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate is sourced from PubChem (CID 3055502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).