methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)-ethylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate

C12H24N3O4PS3 — CID 54007839

IUPACmethyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)-ethylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
SMILESCCN(SN(C)C(=O)ON=C(C)SC)P1(=S)OCC(C)(C)CO1
InChIInChI=1S/C12H24N3O4PS3/c1-7-15(20(21)17-8-12(3,4)9-18-20)23-14(5)11(16)19-13-10(2)22-6/h7-9H2,1-6H3
InChIKeyKQDQLYOQGHIENQ-UHFFFAOYSA-N
MW401.52 g/mol
LogP3.93
Rot. Bonds5

About methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)-ethylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate

methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)-ethylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate (PubChem CID 54007839) has the molecular formula C12H24N3O4PS3 and a molecular weight of 401.52 g/mol. Its IUPAC name is methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)-ethylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate.

Molecular Properties

Compound Namemethyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)-ethylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
PubChem CID54007839
Molecular FormulaC12H24N3O4PS3
Molecular Weight401.52 g/mol
Exact Mass401.07
IUPAC Namemethyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)-ethylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
SMILESCCN(SN(C)C(=O)ON=C(C)SC)P1(=S)OCC(C)(C)CO1
InChIInChI=1S/C12H24N3O4PS3/c1-7-15(20(21)17-8-12(3,4)9-18-20)23-14(5)11(16)19-13-10(2)22-6/h7-9H2,1-6H3
InChIKeyKQDQLYOQGHIENQ-UHFFFAOYSA-N
XLogP3.93
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 53.93
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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Related Compounds

CID 51617
CID 51617
CID 6507098
CID 6507098
CID 6509980
CID 6509980
CID 6509981
CID 6509981
CID 9588171
CID 9588171
CID 20475423
CID 20475423
CID 3055505
CID 3055505
CID 9570791
CID 9570791
CID 198503
CID 198503
CID 3055502
CID 3055502
CID 3055503
CID 3055503
CID 5746258
CID 5746258

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)-ethylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The IUPAC name of methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)-ethylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate (CID 54007839) is methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)-ethylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate.
What is the SMILES notation for methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)-ethylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The canonical SMILES for methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)-ethylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate is CCN(SN(C)C(=O)ON=C(C)SC)P1(=S)OCC(C)(C)CO1.
What is the InChIKey of methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)-ethylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The InChIKey is KQDQLYOQGHIENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N3O4PS3/c1-7-15(20(21)17-8-12(3,4)9-18-20)23-14(5)11(16)19-13-10(2)22-6/h7-9H2,1-6H3.
What are the key properties of methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)-ethylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
methyl N-[[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)-ethylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate has a molecular weight of 401.52 g/mol, XLogP of 3.93, 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-1,3,2λ5-dioxaphosphinan-2-yl)-ethylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate is sourced from PubChem (CID 54007839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).