2-[[1-(2-amino-2-iminoethyl)cyclopropyl]methylsulfanyl]-N,N-diethylacetamide

C12H23N3OS — CID 114233820

IUPAC2-[[1-(2-amino-2-iminoethyl)cyclopropyl]methylsulfanyl]-N,N-diethylacetamide
SMILES[H]/N=C(\N)CC1(CSCC(=O)N(CC)CC)CC1
InChIInChI=1S/C12H23N3OS/c1-3-15(4-2)11(16)8-17-9-12(5-6-12)7-10(13)14/h3-9H2,1-2H3,(H3,13,14)
InChIKeyLHXFHPIGFUQLAK-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.69
Rot. Bonds8

About 2-[[1-(2-amino-2-iminoethyl)cyclopropyl]methylsulfanyl]-N,N-diethylacetamide

2-[[1-(2-amino-2-iminoethyl)cyclopropyl]methylsulfanyl]-N,N-diethylacetamide (PubChem CID 114233820) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 2-[[1-(2-amino-2-iminoethyl)cyclopropyl]methylsulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[1-(2-amino-2-iminoethyl)cyclopropyl]methylsulfanyl]-N,N-diethylacetamide
PubChem CID114233820
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name2-[[1-(2-amino-2-iminoethyl)cyclopropyl]methylsulfanyl]-N,N-diethylacetamide
SMILES[H]/N=C(\N)CC1(CSCC(=O)N(CC)CC)CC1
InChIInChI=1S/C12H23N3OS/c1-3-15(4-2)11(16)8-17-9-12(5-6-12)7-10(13)14/h3-9H2,1-2H3,(H3,13,14)
InChIKeyLHXFHPIGFUQLAK-UHFFFAOYSA-N
XLogP1.69
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[[1-(2-amino-2-iminoethyl)cyclopropyl]methylsulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[[1-(2-amino-2-iminoethyl)cyclopropyl]methylsulfanyl]-N,N-diethylacetamide (CID 114233820) is 2-[[1-(2-amino-2-iminoethyl)cyclopropyl]methylsulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[1-(2-amino-2-iminoethyl)cyclopropyl]methylsulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[[1-(2-amino-2-iminoethyl)cyclopropyl]methylsulfanyl]-N,N-diethylacetamide is [H]/N=C(\N)CC1(CSCC(=O)N(CC)CC)CC1.
What is the InChIKey of 2-[[1-(2-amino-2-iminoethyl)cyclopropyl]methylsulfanyl]-N,N-diethylacetamide?
The InChIKey is LHXFHPIGFUQLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-3-15(4-2)11(16)8-17-9-12(5-6-12)7-10(13)14/h3-9H2,1-2H3,(H3,13,14).
What are the key properties of 2-[[1-(2-amino-2-iminoethyl)cyclopropyl]methylsulfanyl]-N,N-diethylacetamide?
2-[[1-(2-amino-2-iminoethyl)cyclopropyl]methylsulfanyl]-N,N-diethylacetamide has a molecular weight of 257.40 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-amino-2-iminoethyl)cyclopropyl]methylsulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 114233820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).