methyl (1Z)-N-[[diethoxyphosphinothioyl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate

C12H26N3O4PS3 — CID 6507098

IUPACmethyl (1Z)-N-[[diethoxyphosphinothioyl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
SMILESCCOP(=S)(OCC)N(SN(C)C(=O)O/N=C(/C)SC)C(C)C
InChIInChI=1S/C12H26N3O4PS3/c1-8-17-20(21,18-9-2)15(10(3)4)23-14(6)12(16)19-13-11(5)22-7/h10H,8-9H2,1-7H3/b13-11-
InChIKeyLUUBXWVNTJZJPR-QBFSEMIESA-N
MW403.53 g/mol
LogP4.32
Rot. Bonds9

About methyl (1Z)-N-[[diethoxyphosphinothioyl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate

methyl (1Z)-N-[[diethoxyphosphinothioyl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate (PubChem CID 6507098) has the molecular formula C12H26N3O4PS3 and a molecular weight of 403.53 g/mol. Its IUPAC name is methyl (1Z)-N-[[diethoxyphosphinothioyl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-N-[[diethoxyphosphinothioyl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
PubChem CID6507098
Molecular FormulaC12H26N3O4PS3
Molecular Weight403.53 g/mol
Exact Mass403.08
IUPAC Namemethyl (1Z)-N-[[diethoxyphosphinothioyl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
SMILESCCOP(=S)(OCC)N(SN(C)C(=O)O/N=C(/C)SC)C(C)C
InChIInChI=1S/C12H26N3O4PS3/c1-8-17-20(21,18-9-2)15(10(3)4)23-14(6)12(16)19-13-11(5)22-7/h10H,8-9H2,1-7H3/b13-11-
InChIKeyLUUBXWVNTJZJPR-QBFSEMIESA-N
XLogP4.32
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
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 (1Z)-N-[[diethoxyphosphinothioyl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The IUPAC name of methyl (1Z)-N-[[diethoxyphosphinothioyl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate (CID 6507098) is methyl (1Z)-N-[[diethoxyphosphinothioyl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate.
What is the SMILES notation for methyl (1Z)-N-[[diethoxyphosphinothioyl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The canonical SMILES for methyl (1Z)-N-[[diethoxyphosphinothioyl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate is CCOP(=S)(OCC)N(SN(C)C(=O)O/N=C(/C)SC)C(C)C.
What is the InChIKey of methyl (1Z)-N-[[diethoxyphosphinothioyl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The InChIKey is LUUBXWVNTJZJPR-QBFSEMIESA-N. The full InChI is InChI=1S/C12H26N3O4PS3/c1-8-17-20(21,18-9-2)15(10(3)4)23-14(6)12(16)19-13-11(5)22-7/h10H,8-9H2,1-7H3/b13-11-.
What are the key properties of methyl (1Z)-N-[[diethoxyphosphinothioyl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
methyl (1Z)-N-[[diethoxyphosphinothioyl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate has a molecular weight of 403.53 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-N-[[diethoxyphosphinothioyl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate is sourced from PubChem (CID 6507098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).