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

C16H30N3O4PS3 — CID 3055503

IUPACmethyl N-[[cyclohexyl-(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
SMILESCSC(C)=NOC(=O)N(C)SN(C1CCCCC1)P1(=S)OCC(C)(C)CO1
InChIInChI=1S/C16H30N3O4PS3/c1-13(26-5)17-23-15(20)18(4)27-19(14-9-7-6-8-10-14)24(25)21-11-16(2,3)12-22-24/h14H,6-12H2,1-5H3
InChIKeyADWQGJOBRXFVKJ-UHFFFAOYSA-N
MW455.61 g/mol
LogP5.25
Rot. Bonds5

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

methyl N-[[cyclohexyl-(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate (PubChem CID 3055503) has the molecular formula C16H30N3O4PS3 and a molecular weight of 455.61 g/mol. Its IUPAC name is methyl N-[[cyclohexyl-(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate.

Molecular Properties

Compound Namemethyl N-[[cyclohexyl-(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
PubChem CID3055503
Molecular FormulaC16H30N3O4PS3
Molecular Weight455.61 g/mol
Exact Mass455.11
IUPAC Namemethyl N-[[cyclohexyl-(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
SMILESCSC(C)=NOC(=O)N(C)SN(C1CCCCC1)P1(=S)OCC(C)(C)CO1
InChIInChI=1S/C16H30N3O4PS3/c1-13(26-5)17-23-15(20)18(4)27-19(14-9-7-6-8-10-14)24(25)21-11-16(2,3)12-22-24/h14H,6-12H2,1-5H3
InChIKeyADWQGJOBRXFVKJ-UHFFFAOYSA-N
XLogP5.25
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.61
LogP ≤ 55.25
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-[[cyclohexyl-(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The IUPAC name of methyl N-[[cyclohexyl-(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate (CID 3055503) is methyl N-[[cyclohexyl-(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate.
What is the SMILES notation for methyl N-[[cyclohexyl-(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The canonical SMILES for methyl N-[[cyclohexyl-(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate is CSC(C)=NOC(=O)N(C)SN(C1CCCCC1)P1(=S)OCC(C)(C)CO1.
What is the InChIKey of methyl N-[[cyclohexyl-(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The InChIKey is ADWQGJOBRXFVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N3O4PS3/c1-13(26-5)17-23-15(20)18(4)27-19(14-9-7-6-8-10-14)24(25)21-11-16(2,3)12-22-24/h14H,6-12H2,1-5H3.
What are the key properties of methyl N-[[cyclohexyl-(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
methyl N-[[cyclohexyl-(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate has a molecular weight of 455.61 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[cyclohexyl-(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate is sourced from PubChem (CID 3055503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).