methyl N-[(dipropylamino)sulfanyl-methylcarbamoyl]oxyethanimidothioate

C11H23N3O2S2 — CID 54464573

IUPACmethyl N-[(dipropylamino)sulfanyl-methylcarbamoyl]oxyethanimidothioate
SMILESCCCN(CCC)SN(C)C(=O)ON=C(C)SC
InChIInChI=1S/C11H23N3O2S2/c1-6-8-14(9-7-2)18-13(4)11(15)16-12-10(3)17-5/h6-9H2,1-5H3
InChIKeyXDYMBSUHIJFRDZ-UHFFFAOYSA-N
MW293.46 g/mol
LogP3.44
Rot. Bonds7

About methyl N-[(dipropylamino)sulfanyl-methylcarbamoyl]oxyethanimidothioate

methyl N-[(dipropylamino)sulfanyl-methylcarbamoyl]oxyethanimidothioate (PubChem CID 54464573) has the molecular formula C11H23N3O2S2 and a molecular weight of 293.46 g/mol. Its IUPAC name is methyl N-[(dipropylamino)sulfanyl-methylcarbamoyl]oxyethanimidothioate.

Molecular Properties

Compound Namemethyl N-[(dipropylamino)sulfanyl-methylcarbamoyl]oxyethanimidothioate
PubChem CID54464573
Molecular FormulaC11H23N3O2S2
Molecular Weight293.46 g/mol
Exact Mass293.12
IUPAC Namemethyl N-[(dipropylamino)sulfanyl-methylcarbamoyl]oxyethanimidothioate
SMILESCCCN(CCC)SN(C)C(=O)ON=C(C)SC
InChIInChI=1S/C11H23N3O2S2/c1-6-8-14(9-7-2)18-13(4)11(15)16-12-10(3)17-5/h6-9H2,1-5H3
InChIKeyXDYMBSUHIJFRDZ-UHFFFAOYSA-N
XLogP3.44
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(dipropylamino)sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The IUPAC name of methyl N-[(dipropylamino)sulfanyl-methylcarbamoyl]oxyethanimidothioate (CID 54464573) is methyl N-[(dipropylamino)sulfanyl-methylcarbamoyl]oxyethanimidothioate.
What is the SMILES notation for methyl N-[(dipropylamino)sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The canonical SMILES for methyl N-[(dipropylamino)sulfanyl-methylcarbamoyl]oxyethanimidothioate is CCCN(CCC)SN(C)C(=O)ON=C(C)SC.
What is the InChIKey of methyl N-[(dipropylamino)sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The InChIKey is XDYMBSUHIJFRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2S2/c1-6-8-14(9-7-2)18-13(4)11(15)16-12-10(3)17-5/h6-9H2,1-5H3.
What are the key properties of methyl N-[(dipropylamino)sulfanyl-methylcarbamoyl]oxyethanimidothioate?
methyl N-[(dipropylamino)sulfanyl-methylcarbamoyl]oxyethanimidothioate has a molecular weight of 293.46 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(dipropylamino)sulfanyl-methylcarbamoyl]oxyethanimidothioate is sourced from PubChem (CID 54464573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).