3-phenyl-2-sulfanylidene-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1H-imidazole-4-carboxamide

C21H23N3O2S — CID 51118419

IUPAC3-phenyl-2-sulfanylidene-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1H-imidazole-4-carboxamide
SMILESCc1cc2c(o1)CC(C)(C)CC2NC(=O)c1c[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C21H23N3O2S/c1-13-9-15-16(10-21(2,3)11-18(15)26-13)23-19(25)17-12-22-20(27)24(17)14-7-5-4-6-8-14/h4-9,12,16H,10-11H2,1-3H3,(H,22,27)(H,23,25)
InChIKeyKWLNUBYHNFMSAG-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.88
Rot. Bonds3

About 3-phenyl-2-sulfanylidene-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1H-imidazole-4-carboxamide

3-phenyl-2-sulfanylidene-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1H-imidazole-4-carboxamide (PubChem CID 51118419) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-phenyl-2-sulfanylidene-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1H-imidazole-4-carboxamide.

Molecular Properties

Compound Name3-phenyl-2-sulfanylidene-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1H-imidazole-4-carboxamide
PubChem CID51118419
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name3-phenyl-2-sulfanylidene-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1H-imidazole-4-carboxamide
SMILESCc1cc2c(o1)CC(C)(C)CC2NC(=O)c1c[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C21H23N3O2S/c1-13-9-15-16(10-21(2,3)11-18(15)26-13)23-19(25)17-12-22-20(27)24(17)14-7-5-4-6-8-14/h4-9,12,16H,10-11H2,1-3H3,(H,22,27)(H,23,25)
InChIKeyKWLNUBYHNFMSAG-UHFFFAOYSA-N
XLogP4.88
TPSA62.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-sulfanylidene-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1H-imidazole-4-carboxamide?
The IUPAC name of 3-phenyl-2-sulfanylidene-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1H-imidazole-4-carboxamide (CID 51118419) is 3-phenyl-2-sulfanylidene-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1H-imidazole-4-carboxamide.
What is the SMILES notation for 3-phenyl-2-sulfanylidene-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1H-imidazole-4-carboxamide?
The canonical SMILES for 3-phenyl-2-sulfanylidene-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1H-imidazole-4-carboxamide is Cc1cc2c(o1)CC(C)(C)CC2NC(=O)c1c[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-phenyl-2-sulfanylidene-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1H-imidazole-4-carboxamide?
The InChIKey is KWLNUBYHNFMSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-13-9-15-16(10-21(2,3)11-18(15)26-13)23-19(25)17-12-22-20(27)24(17)14-7-5-4-6-8-14/h4-9,12,16H,10-11H2,1-3H3,(H,22,27)(H,23,25).
What are the key properties of 3-phenyl-2-sulfanylidene-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1H-imidazole-4-carboxamide?
3-phenyl-2-sulfanylidene-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1H-imidazole-4-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-sulfanylidene-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1H-imidazole-4-carboxamide is sourced from PubChem (CID 51118419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).