methyl (1E)-N-[[methyl-(2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)amino]sulfanylmethylcarbamoyloxy]ethanimidothioate

C9H18N3O4PS3 — CID 88618034

IUPACmethyl (1E)-N-[[methyl-(2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)amino]sulfanylmethylcarbamoyloxy]ethanimidothioate
SMILESCS/C(C)=N/OC(=O)NCSN(C)P1(=S)OCCCO1
InChIInChI=1S/C9H18N3O4PS3/c1-8(19-3)11-16-9(13)10-7-20-12(2)17(18)14-5-4-6-15-17/h4-7H2,1-3H3,(H,10,13)/b11-8+
InChIKeyPZMWQNVHRKYXMS-DHZHZOJOSA-N
MW359.44 g/mol
LogP2.61
Rot. Bonds5

About methyl (1E)-N-[[methyl-(2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)amino]sulfanylmethylcarbamoyloxy]ethanimidothioate

methyl (1E)-N-[[methyl-(2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)amino]sulfanylmethylcarbamoyloxy]ethanimidothioate (PubChem CID 88618034) has the molecular formula C9H18N3O4PS3 and a molecular weight of 359.44 g/mol. Its IUPAC name is methyl (1E)-N-[[methyl-(2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)amino]sulfanylmethylcarbamoyloxy]ethanimidothioate.

Molecular Properties

Compound Namemethyl (1E)-N-[[methyl-(2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)amino]sulfanylmethylcarbamoyloxy]ethanimidothioate
PubChem CID88618034
Molecular FormulaC9H18N3O4PS3
Molecular Weight359.44 g/mol
Exact Mass359.02
IUPAC Namemethyl (1E)-N-[[methyl-(2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)amino]sulfanylmethylcarbamoyloxy]ethanimidothioate
SMILESCS/C(C)=N/OC(=O)NCSN(C)P1(=S)OCCCO1
InChIInChI=1S/C9H18N3O4PS3/c1-8(19-3)11-16-9(13)10-7-20-12(2)17(18)14-5-4-6-15-17/h4-7H2,1-3H3,(H,10,13)/b11-8+
InChIKeyPZMWQNVHRKYXMS-DHZHZOJOSA-N
XLogP2.61
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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'}

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Related Compounds

CID 51617
CID 51617
CID 6509981
CID 6509981
CID 20475423
CID 20475423
CID 3055505
CID 3055505
CID 9570791
CID 9570791
CID 5746258
CID 5746258
CID 53801919
CID 53801919
CID 53870248
CID 53870248
CID 53964570
CID 53964570
CID 54007839
CID 54007839
CID 54041413
CID 54041413
CID 54068505
CID 54068505

Frequently Asked Questions

What is the IUPAC name of methyl (1E)-N-[[methyl-(2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)amino]sulfanylmethylcarbamoyloxy]ethanimidothioate?
The IUPAC name of methyl (1E)-N-[[methyl-(2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)amino]sulfanylmethylcarbamoyloxy]ethanimidothioate (CID 88618034) is methyl (1E)-N-[[methyl-(2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)amino]sulfanylmethylcarbamoyloxy]ethanimidothioate.
What is the SMILES notation for methyl (1E)-N-[[methyl-(2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)amino]sulfanylmethylcarbamoyloxy]ethanimidothioate?
The canonical SMILES for methyl (1E)-N-[[methyl-(2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)amino]sulfanylmethylcarbamoyloxy]ethanimidothioate is CS/C(C)=N/OC(=O)NCSN(C)P1(=S)OCCCO1.
What is the InChIKey of methyl (1E)-N-[[methyl-(2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)amino]sulfanylmethylcarbamoyloxy]ethanimidothioate?
The InChIKey is PZMWQNVHRKYXMS-DHZHZOJOSA-N. The full InChI is InChI=1S/C9H18N3O4PS3/c1-8(19-3)11-16-9(13)10-7-20-12(2)17(18)14-5-4-6-15-17/h4-7H2,1-3H3,(H,10,13)/b11-8+.
What are the key properties of methyl (1E)-N-[[methyl-(2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)amino]sulfanylmethylcarbamoyloxy]ethanimidothioate?
methyl (1E)-N-[[methyl-(2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)amino]sulfanylmethylcarbamoyloxy]ethanimidothioate has a molecular weight of 359.44 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E)-N-[[methyl-(2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)amino]sulfanylmethylcarbamoyloxy]ethanimidothioate is sourced from PubChem (CID 88618034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).