1'-prop-2-enylspiro[2,3-dihydrothiochromene-4,5'-4H-imidazole]-2'-amine

C14H17N3S — CID 79496560

IUPAC1'-prop-2-enylspiro[2,3-dihydrothiochromene-4,5'-4H-imidazole]-2'-amine
SMILESC=CCN1C(N)=NCC12CCSc1ccccc12
InChIInChI=1S/C14H17N3S/c1-2-8-17-13(15)16-10-14(17)7-9-18-12-6-4-3-5-11(12)14/h2-6H,1,7-10H2,(H2,15,16)
InChIKeyAHXKFEUXZLFZRC-UHFFFAOYSA-N
MW259.38 g/mol
LogP2.19
Rot. Bonds2

About 1'-prop-2-enylspiro[2,3-dihydrothiochromene-4,5'-4H-imidazole]-2'-amine

1'-prop-2-enylspiro[2,3-dihydrothiochromene-4,5'-4H-imidazole]-2'-amine (PubChem CID 79496560) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 1'-prop-2-enylspiro[2,3-dihydrothiochromene-4,5'-4H-imidazole]-2'-amine.

Molecular Properties

Compound Name1'-prop-2-enylspiro[2,3-dihydrothiochromene-4,5'-4H-imidazole]-2'-amine
PubChem CID79496560
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name1'-prop-2-enylspiro[2,3-dihydrothiochromene-4,5'-4H-imidazole]-2'-amine
SMILESC=CCN1C(N)=NCC12CCSc1ccccc12
InChIInChI=1S/C14H17N3S/c1-2-8-17-13(15)16-10-14(17)7-9-18-12-6-4-3-5-11(12)14/h2-6H,1,7-10H2,(H2,15,16)
InChIKeyAHXKFEUXZLFZRC-UHFFFAOYSA-N
XLogP2.19
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1'-prop-2-enylspiro[2,3-dihydrothiochromene-4,5'-4H-imidazole]-2'-amine?
The IUPAC name of 1'-prop-2-enylspiro[2,3-dihydrothiochromene-4,5'-4H-imidazole]-2'-amine (CID 79496560) is 1'-prop-2-enylspiro[2,3-dihydrothiochromene-4,5'-4H-imidazole]-2'-amine.
What is the SMILES notation for 1'-prop-2-enylspiro[2,3-dihydrothiochromene-4,5'-4H-imidazole]-2'-amine?
The canonical SMILES for 1'-prop-2-enylspiro[2,3-dihydrothiochromene-4,5'-4H-imidazole]-2'-amine is C=CCN1C(N)=NCC12CCSc1ccccc12.
What is the InChIKey of 1'-prop-2-enylspiro[2,3-dihydrothiochromene-4,5'-4H-imidazole]-2'-amine?
The InChIKey is AHXKFEUXZLFZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-2-8-17-13(15)16-10-14(17)7-9-18-12-6-4-3-5-11(12)14/h2-6H,1,7-10H2,(H2,15,16).
What are the key properties of 1'-prop-2-enylspiro[2,3-dihydrothiochromene-4,5'-4H-imidazole]-2'-amine?
1'-prop-2-enylspiro[2,3-dihydrothiochromene-4,5'-4H-imidazole]-2'-amine has a molecular weight of 259.38 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-prop-2-enylspiro[2,3-dihydrothiochromene-4,5'-4H-imidazole]-2'-amine is sourced from PubChem (CID 79496560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).