2-[5-(furan-2-yl)-3-(1H-pyrrol-2-yl)imidazol-4-yl]cyclohexa-2,4-diene-1-thione

C17H13N3OS — CID 173144570

IUPAC2-[5-(furan-2-yl)-3-(1H-pyrrol-2-yl)imidazol-4-yl]cyclohexa-2,4-diene-1-thione
SMILESS=C1CC=CC=C1c1c(-c2ccco2)ncn1-c1ccc[nH]1
InChIInChI=1S/C17H13N3OS/c22-14-7-2-1-5-12(14)17-16(13-6-4-10-21-13)19-11-20(17)15-8-3-9-18-15/h1-6,8-11,18H,7H2
InChIKeyPIWXPYYAFOKBHH-UHFFFAOYSA-N
MW307.38 g/mol
LogP4.17
Rot. Bonds3

About 2-[5-(furan-2-yl)-3-(1H-pyrrol-2-yl)imidazol-4-yl]cyclohexa-2,4-diene-1-thione

2-[5-(furan-2-yl)-3-(1H-pyrrol-2-yl)imidazol-4-yl]cyclohexa-2,4-diene-1-thione (PubChem CID 173144570) has the molecular formula C17H13N3OS and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[5-(furan-2-yl)-3-(1H-pyrrol-2-yl)imidazol-4-yl]cyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name2-[5-(furan-2-yl)-3-(1H-pyrrol-2-yl)imidazol-4-yl]cyclohexa-2,4-diene-1-thione
PubChem CID173144570
Molecular FormulaC17H13N3OS
Molecular Weight307.38 g/mol
Exact Mass307.08
IUPAC Name2-[5-(furan-2-yl)-3-(1H-pyrrol-2-yl)imidazol-4-yl]cyclohexa-2,4-diene-1-thione
SMILESS=C1CC=CC=C1c1c(-c2ccco2)ncn1-c1ccc[nH]1
InChIInChI=1S/C17H13N3OS/c22-14-7-2-1-5-12(14)17-16(13-6-4-10-21-13)19-11-20(17)15-8-3-9-18-15/h1-6,8-11,18H,7H2
InChIKeyPIWXPYYAFOKBHH-UHFFFAOYSA-N
XLogP4.17
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(furan-2-yl)-3-(1H-pyrrol-2-yl)imidazol-4-yl]cyclohexa-2,4-diene-1-thione?
The IUPAC name of 2-[5-(furan-2-yl)-3-(1H-pyrrol-2-yl)imidazol-4-yl]cyclohexa-2,4-diene-1-thione (CID 173144570) is 2-[5-(furan-2-yl)-3-(1H-pyrrol-2-yl)imidazol-4-yl]cyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 2-[5-(furan-2-yl)-3-(1H-pyrrol-2-yl)imidazol-4-yl]cyclohexa-2,4-diene-1-thione?
The canonical SMILES for 2-[5-(furan-2-yl)-3-(1H-pyrrol-2-yl)imidazol-4-yl]cyclohexa-2,4-diene-1-thione is S=C1CC=CC=C1c1c(-c2ccco2)ncn1-c1ccc[nH]1.
What is the InChIKey of 2-[5-(furan-2-yl)-3-(1H-pyrrol-2-yl)imidazol-4-yl]cyclohexa-2,4-diene-1-thione?
The InChIKey is PIWXPYYAFOKBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS/c22-14-7-2-1-5-12(14)17-16(13-6-4-10-21-13)19-11-20(17)15-8-3-9-18-15/h1-6,8-11,18H,7H2.
What are the key properties of 2-[5-(furan-2-yl)-3-(1H-pyrrol-2-yl)imidazol-4-yl]cyclohexa-2,4-diene-1-thione?
2-[5-(furan-2-yl)-3-(1H-pyrrol-2-yl)imidazol-4-yl]cyclohexa-2,4-diene-1-thione has a molecular weight of 307.38 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(furan-2-yl)-3-(1H-pyrrol-2-yl)imidazol-4-yl]cyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 173144570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).