N-tert-butyl-2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-en-1-amine

C11H19N3S — CID 107781380

IUPACN-tert-butyl-2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-en-1-amine
SMILESC=C(CNC(C)(C)C)CSc1ncc[nH]1
InChIInChI=1S/C11H19N3S/c1-9(7-14-11(2,3)4)8-15-10-12-5-6-13-10/h5-6,14H,1,7-8H2,2-4H3,(H,12,13)
InChIKeyAGCYICGNJCUGEG-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.45
Rot. Bonds5

About N-tert-butyl-2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-en-1-amine

N-tert-butyl-2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-en-1-amine (PubChem CID 107781380) has the molecular formula C11H19N3S and a molecular weight of 225.36 g/mol. Its IUPAC name is N-tert-butyl-2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-en-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-en-1-amine
PubChem CID107781380
Molecular FormulaC11H19N3S
Molecular Weight225.36 g/mol
Exact Mass225.13
IUPAC NameN-tert-butyl-2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-en-1-amine
SMILESC=C(CNC(C)(C)C)CSc1ncc[nH]1
InChIInChI=1S/C11H19N3S/c1-9(7-14-11(2,3)4)8-15-10-12-5-6-13-10/h5-6,14H,1,7-8H2,2-4H3,(H,12,13)
InChIKeyAGCYICGNJCUGEG-UHFFFAOYSA-N
XLogP2.45
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-en-1-amine?
The IUPAC name of N-tert-butyl-2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-en-1-amine (CID 107781380) is N-tert-butyl-2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-en-1-amine.
What is the SMILES notation for N-tert-butyl-2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-en-1-amine?
The canonical SMILES for N-tert-butyl-2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-en-1-amine is C=C(CNC(C)(C)C)CSc1ncc[nH]1.
What is the InChIKey of N-tert-butyl-2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-en-1-amine?
The InChIKey is AGCYICGNJCUGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3S/c1-9(7-14-11(2,3)4)8-15-10-12-5-6-13-10/h5-6,14H,1,7-8H2,2-4H3,(H,12,13).
What are the key properties of N-tert-butyl-2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-en-1-amine?
N-tert-butyl-2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-en-1-amine has a molecular weight of 225.36 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-en-1-amine is sourced from PubChem (CID 107781380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).