propan-2-yl N-[methyl-[[methyl-(1-propan-2-ylsulfanylethylideneamino)oxycarbonylamino]disulfanyl]carbamoyl]oxyethanimidothioate

C14H26N4O4S4 — CID 57076311

IUPACpropan-2-yl N-[methyl-[[methyl-(1-propan-2-ylsulfanylethylideneamino)oxycarbonylamino]disulfanyl]carbamoyl]oxyethanimidothioate
SMILESCC(=NOC(=O)N(C)SSN(C)C(=O)ON=C(C)SC(C)C)SC(C)C
InChIInChI=1S/C14H26N4O4S4/c1-9(2)23-11(5)15-21-13(19)17(7)25-26-18(8)14(20)22-16-12(6)24-10(3)4/h9-10H,1-8H3
InChIKeyISWHVEYNBNGDTA-UHFFFAOYSA-N
MW442.65 g/mol
LogP5.28
Rot. Bonds7

About propan-2-yl N-[methyl-[[methyl-(1-propan-2-ylsulfanylethylideneamino)oxycarbonylamino]disulfanyl]carbamoyl]oxyethanimidothioate

propan-2-yl N-[methyl-[[methyl-(1-propan-2-ylsulfanylethylideneamino)oxycarbonylamino]disulfanyl]carbamoyl]oxyethanimidothioate (PubChem CID 57076311) has the molecular formula C14H26N4O4S4 and a molecular weight of 442.65 g/mol. Its IUPAC name is propan-2-yl N-[methyl-[[methyl-(1-propan-2-ylsulfanylethylideneamino)oxycarbonylamino]disulfanyl]carbamoyl]oxyethanimidothioate.

Molecular Properties

Compound Namepropan-2-yl N-[methyl-[[methyl-(1-propan-2-ylsulfanylethylideneamino)oxycarbonylamino]disulfanyl]carbamoyl]oxyethanimidothioate
PubChem CID57076311
Molecular FormulaC14H26N4O4S4
Molecular Weight442.65 g/mol
Exact Mass442.08
IUPAC Namepropan-2-yl N-[methyl-[[methyl-(1-propan-2-ylsulfanylethylideneamino)oxycarbonylamino]disulfanyl]carbamoyl]oxyethanimidothioate
SMILESCC(=NOC(=O)N(C)SSN(C)C(=O)ON=C(C)SC(C)C)SC(C)C
InChIInChI=1S/C14H26N4O4S4/c1-9(2)23-11(5)15-21-13(19)17(7)25-26-18(8)14(20)22-16-12(6)24-10(3)4/h9-10H,1-8H3
InChIKeyISWHVEYNBNGDTA-UHFFFAOYSA-N
XLogP5.28
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.65
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', '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

methyl (1Z)-N-[[ethoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
CID 5486289
methyl (1E)-N-[[[(E)-1-ethenylsulfanylethylideneamino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
CID 143167326
methyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate
CID 5360870
methyl (1Z)-2-(dimethylamino)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxy-2-oxoethanimidothioate
CID 24837947
methyl (1Z)-N-[[diethoxyphosphoryl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
CID 6510020
ethyl 3-[[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanyl-(2-methylpropyl)amino]propanoate
CID 54546689
methyl N-[methyl(phenyl)carbamoyl]oxyethanimidothioate
CID 173368997
4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxybenzoic acid
CID 54051687
methyl (1E)-N-[methyl-[2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate
CID 88733596
propan-2-yl (1E)-N-(methyldiazenyl)ethanimidothioate
CID 134458211
[(E)-(3-methoxy-3-methylbutan-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate
CID 88799958
ethyl 3-[butyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylamino]propanoate
CID 139663860

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[methyl-[[methyl-(1-propan-2-ylsulfanylethylideneamino)oxycarbonylamino]disulfanyl]carbamoyl]oxyethanimidothioate?
The IUPAC name of propan-2-yl N-[methyl-[[methyl-(1-propan-2-ylsulfanylethylideneamino)oxycarbonylamino]disulfanyl]carbamoyl]oxyethanimidothioate (CID 57076311) is propan-2-yl N-[methyl-[[methyl-(1-propan-2-ylsulfanylethylideneamino)oxycarbonylamino]disulfanyl]carbamoyl]oxyethanimidothioate.
What is the SMILES notation for propan-2-yl N-[methyl-[[methyl-(1-propan-2-ylsulfanylethylideneamino)oxycarbonylamino]disulfanyl]carbamoyl]oxyethanimidothioate?
The canonical SMILES for propan-2-yl N-[methyl-[[methyl-(1-propan-2-ylsulfanylethylideneamino)oxycarbonylamino]disulfanyl]carbamoyl]oxyethanimidothioate is CC(=NOC(=O)N(C)SSN(C)C(=O)ON=C(C)SC(C)C)SC(C)C.
What is the InChIKey of propan-2-yl N-[methyl-[[methyl-(1-propan-2-ylsulfanylethylideneamino)oxycarbonylamino]disulfanyl]carbamoyl]oxyethanimidothioate?
The InChIKey is ISWHVEYNBNGDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O4S4/c1-9(2)23-11(5)15-21-13(19)17(7)25-26-18(8)14(20)22-16-12(6)24-10(3)4/h9-10H,1-8H3.
What are the key properties of propan-2-yl N-[methyl-[[methyl-(1-propan-2-ylsulfanylethylideneamino)oxycarbonylamino]disulfanyl]carbamoyl]oxyethanimidothioate?
propan-2-yl N-[methyl-[[methyl-(1-propan-2-ylsulfanylethylideneamino)oxycarbonylamino]disulfanyl]carbamoyl]oxyethanimidothioate has a molecular weight of 442.65 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[methyl-[[methyl-(1-propan-2-ylsulfanylethylideneamino)oxycarbonylamino]disulfanyl]carbamoyl]oxyethanimidothioate is sourced from PubChem (CID 57076311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).