1-prop-2-enyl-2-[(1-prop-2-enylimidazol-2-yl)disulfanyl]imidazole

C12H14N4S2 — CID 87557536

IUPAC1-prop-2-enyl-2-[(1-prop-2-enylimidazol-2-yl)disulfanyl]imidazole
SMILESC=CCn1ccnc1SSc1nccn1CC=C
InChIInChI=1S/C12H14N4S2/c1-3-7-15-9-5-13-11(15)17-18-12-14-6-10-16(12)8-4-2/h3-6,9-10H,1-2,7-8H2
InChIKeyOPDPUPNKVULQGZ-UHFFFAOYSA-N
MW278.41 g/mol
LogP3.25
Rot. Bonds7

About 1-prop-2-enyl-2-[(1-prop-2-enylimidazol-2-yl)disulfanyl]imidazole

1-prop-2-enyl-2-[(1-prop-2-enylimidazol-2-yl)disulfanyl]imidazole (PubChem CID 87557536) has the molecular formula C12H14N4S2 and a molecular weight of 278.41 g/mol. Its IUPAC name is 1-prop-2-enyl-2-[(1-prop-2-enylimidazol-2-yl)disulfanyl]imidazole.

Molecular Properties

Compound Name1-prop-2-enyl-2-[(1-prop-2-enylimidazol-2-yl)disulfanyl]imidazole
PubChem CID87557536
Molecular FormulaC12H14N4S2
Molecular Weight278.41 g/mol
Exact Mass278.07
IUPAC Name1-prop-2-enyl-2-[(1-prop-2-enylimidazol-2-yl)disulfanyl]imidazole
SMILESC=CCn1ccnc1SSc1nccn1CC=C
InChIInChI=1S/C12H14N4S2/c1-3-7-15-9-5-13-11(15)17-18-12-14-6-10-16(12)8-4-2/h3-6,9-10H,1-2,7-8H2
InChIKeyOPDPUPNKVULQGZ-UHFFFAOYSA-N
XLogP3.25
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.41
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-2-[(1-prop-2-enylimidazol-2-yl)disulfanyl]imidazole?
The IUPAC name of 1-prop-2-enyl-2-[(1-prop-2-enylimidazol-2-yl)disulfanyl]imidazole (CID 87557536) is 1-prop-2-enyl-2-[(1-prop-2-enylimidazol-2-yl)disulfanyl]imidazole.
What is the SMILES notation for 1-prop-2-enyl-2-[(1-prop-2-enylimidazol-2-yl)disulfanyl]imidazole?
The canonical SMILES for 1-prop-2-enyl-2-[(1-prop-2-enylimidazol-2-yl)disulfanyl]imidazole is C=CCn1ccnc1SSc1nccn1CC=C.
What is the InChIKey of 1-prop-2-enyl-2-[(1-prop-2-enylimidazol-2-yl)disulfanyl]imidazole?
The InChIKey is OPDPUPNKVULQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S2/c1-3-7-15-9-5-13-11(15)17-18-12-14-6-10-16(12)8-4-2/h3-6,9-10H,1-2,7-8H2.
What are the key properties of 1-prop-2-enyl-2-[(1-prop-2-enylimidazol-2-yl)disulfanyl]imidazole?
1-prop-2-enyl-2-[(1-prop-2-enylimidazol-2-yl)disulfanyl]imidazole has a molecular weight of 278.41 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-2-[(1-prop-2-enylimidazol-2-yl)disulfanyl]imidazole is sourced from PubChem (CID 87557536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).