2-[2-[[amino(methylsulfanyl)methylidene]amino]ethoxy]ethyl-tert-butylcarbamic acid

C11H23N3O3S — CID 118380303

IUPAC2-[2-[[amino(methylsulfanyl)methylidene]amino]ethoxy]ethyl-tert-butylcarbamic acid
SMILESCS/C(N)=N\CCOCCN(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H23N3O3S/c1-11(2,3)14(10(15)16)6-8-17-7-5-13-9(12)18-4/h5-8H2,1-4H3,(H2,12,13)(H,15,16)
InChIKeyWSNRQTMSIUAATN-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.46
Rot. Bonds6

About 2-[2-[[amino(methylsulfanyl)methylidene]amino]ethoxy]ethyl-tert-butylcarbamic acid

2-[2-[[amino(methylsulfanyl)methylidene]amino]ethoxy]ethyl-tert-butylcarbamic acid (PubChem CID 118380303) has the molecular formula C11H23N3O3S and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-[2-[[amino(methylsulfanyl)methylidene]amino]ethoxy]ethyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name2-[2-[[amino(methylsulfanyl)methylidene]amino]ethoxy]ethyl-tert-butylcarbamic acid
PubChem CID118380303
Molecular FormulaC11H23N3O3S
Molecular Weight277.39 g/mol
Exact Mass277.15
IUPAC Name2-[2-[[amino(methylsulfanyl)methylidene]amino]ethoxy]ethyl-tert-butylcarbamic acid
SMILESCS/C(N)=N\CCOCCN(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H23N3O3S/c1-11(2,3)14(10(15)16)6-8-17-7-5-13-9(12)18-4/h5-8H2,1-4H3,(H2,12,13)(H,15,16)
InChIKeyWSNRQTMSIUAATN-UHFFFAOYSA-N
XLogP1.46
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[amino(methylsulfanyl)methylidene]amino]ethoxy]ethyl-tert-butylcarbamic acid?
The IUPAC name of 2-[2-[[amino(methylsulfanyl)methylidene]amino]ethoxy]ethyl-tert-butylcarbamic acid (CID 118380303) is 2-[2-[[amino(methylsulfanyl)methylidene]amino]ethoxy]ethyl-tert-butylcarbamic acid.
What is the SMILES notation for 2-[2-[[amino(methylsulfanyl)methylidene]amino]ethoxy]ethyl-tert-butylcarbamic acid?
The canonical SMILES for 2-[2-[[amino(methylsulfanyl)methylidene]amino]ethoxy]ethyl-tert-butylcarbamic acid is CS/C(N)=N\CCOCCN(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[2-[[amino(methylsulfanyl)methylidene]amino]ethoxy]ethyl-tert-butylcarbamic acid?
The InChIKey is WSNRQTMSIUAATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O3S/c1-11(2,3)14(10(15)16)6-8-17-7-5-13-9(12)18-4/h5-8H2,1-4H3,(H2,12,13)(H,15,16).
What are the key properties of 2-[2-[[amino(methylsulfanyl)methylidene]amino]ethoxy]ethyl-tert-butylcarbamic acid?
2-[2-[[amino(methylsulfanyl)methylidene]amino]ethoxy]ethyl-tert-butylcarbamic acid has a molecular weight of 277.39 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[amino(methylsulfanyl)methylidene]amino]ethoxy]ethyl-tert-butylcarbamic acid is sourced from PubChem (CID 118380303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).