N-[2-(aziridin-1-ylsulfanyl)ethyl]prop-2-en-1-amine

C7H14N2S — CID 59878199

IUPACN-[2-(aziridin-1-ylsulfanyl)ethyl]prop-2-en-1-amine
SMILESC=CCNCCSN1CC1
InChIInChI=1S/C7H14N2S/c1-2-3-8-4-7-10-9-5-6-9/h2,8H,1,3-7H2
InChIKeyFEEXVIAZKKARCU-UHFFFAOYSA-N
MW158.27 g/mol
LogP0.73
Rot. Bonds6

About N-[2-(aziridin-1-ylsulfanyl)ethyl]prop-2-en-1-amine

N-[2-(aziridin-1-ylsulfanyl)ethyl]prop-2-en-1-amine (PubChem CID 59878199) has the molecular formula C7H14N2S and a molecular weight of 158.27 g/mol. Its IUPAC name is N-[2-(aziridin-1-ylsulfanyl)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[2-(aziridin-1-ylsulfanyl)ethyl]prop-2-en-1-amine
PubChem CID59878199
Molecular FormulaC7H14N2S
Molecular Weight158.27 g/mol
Exact Mass158.09
IUPAC NameN-[2-(aziridin-1-ylsulfanyl)ethyl]prop-2-en-1-amine
SMILESC=CCNCCSN1CC1
InChIInChI=1S/C7H14N2S/c1-2-3-8-4-7-10-9-5-6-9/h2,8H,1,3-7H2
InChIKeyFEEXVIAZKKARCU-UHFFFAOYSA-N
XLogP0.73
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(aziridin-1-ylsulfanyl)ethyl]prop-2-en-1-amine?
The IUPAC name of N-[2-(aziridin-1-ylsulfanyl)ethyl]prop-2-en-1-amine (CID 59878199) is N-[2-(aziridin-1-ylsulfanyl)ethyl]prop-2-en-1-amine.
What is the SMILES notation for N-[2-(aziridin-1-ylsulfanyl)ethyl]prop-2-en-1-amine?
The canonical SMILES for N-[2-(aziridin-1-ylsulfanyl)ethyl]prop-2-en-1-amine is C=CCNCCSN1CC1.
What is the InChIKey of N-[2-(aziridin-1-ylsulfanyl)ethyl]prop-2-en-1-amine?
The InChIKey is FEEXVIAZKKARCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2S/c1-2-3-8-4-7-10-9-5-6-9/h2,8H,1,3-7H2.
What are the key properties of N-[2-(aziridin-1-ylsulfanyl)ethyl]prop-2-en-1-amine?
N-[2-(aziridin-1-ylsulfanyl)ethyl]prop-2-en-1-amine has a molecular weight of 158.27 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aziridin-1-ylsulfanyl)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 59878199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).