[2-[[4-(2,4,6-trifluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]ethanimidoyl] furan-2-carboximidothioate

C19H13F3N4O3S — CID 89012387

IUPAC[2-[[4-(2,4,6-trifluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]ethanimidoyl] furan-2-carboximidothioate
SMILES[H]/N=C(/CNC(=O)c1cc(C(=O)c2c(F)cc(F)cc2F)c[nH]1)S/C(=N/[H])c1ccco1
InChIInChI=1S/C19H13F3N4O3S/c20-10-5-11(21)16(12(22)6-10)17(27)9-4-13(25-7-9)19(28)26-8-15(23)30-18(24)14-2-1-3-29-14/h1-7,23-25H,8H2,(H,26,28)/b23-15-,24-18+
InChIKeyQMVQWDOULFUQAS-NLQIMVTDSA-N
MW434.40 g/mol
LogP3.72
Rot. Bonds6

About [2-[[4-(2,4,6-trifluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]ethanimidoyl] furan-2-carboximidothioate

[2-[[4-(2,4,6-trifluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]ethanimidoyl] furan-2-carboximidothioate (PubChem CID 89012387) has the molecular formula C19H13F3N4O3S and a molecular weight of 434.40 g/mol. Its IUPAC name is [2-[[4-(2,4,6-trifluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]ethanimidoyl] furan-2-carboximidothioate.

Molecular Properties

Compound Name[2-[[4-(2,4,6-trifluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]ethanimidoyl] furan-2-carboximidothioate
PubChem CID89012387
Molecular FormulaC19H13F3N4O3S
Molecular Weight434.40 g/mol
Exact Mass434.07
IUPAC Name[2-[[4-(2,4,6-trifluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]ethanimidoyl] furan-2-carboximidothioate
SMILES[H]/N=C(/CNC(=O)c1cc(C(=O)c2c(F)cc(F)cc2F)c[nH]1)S/C(=N/[H])c1ccco1
InChIInChI=1S/C19H13F3N4O3S/c20-10-5-11(21)16(12(22)6-10)17(27)9-4-13(25-7-9)19(28)26-8-15(23)30-18(24)14-2-1-3-29-14/h1-7,23-25H,8H2,(H,26,28)/b23-15-,24-18+
InChIKeyQMVQWDOULFUQAS-NLQIMVTDSA-N
XLogP3.72
TPSA122.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(furan-2-ylmethyl)-4-[(2-methylphenyl)carbonyl]-1H-pyrrole-2-carboxamide
CID 1489193
4-(cyclopropylcarbonyl)-N-(2-furylmethyl)-1H-pyrrole-2-carboxamide
CID 1482641
4-(cyclohexylcarbonyl)-N-(2-furylmethyl)-1H-pyrrole-2-carboxamide
CID 1482729
4-(4-fluorobenzoyl)-N-(2-furylmethyl)-1H-pyrrole-2-carboxamide
CID 1485172
4-(3-methoxybenzoyl)-N-(2-thienylmethyl)-1H-pyrrole-2-carboxamide
CID 1485201
4-(4-methoxybenzoyl)-N-(2-thienylmethyl)-1H-pyrrole-2-carboxamide
CID 3533224
4-[4-(tert-butyl)benzoyl]-N-(2-furylmethyl)-1H-pyrrole-2-carboxamide
CID 1485119
N-(2-furylmethyl)-4-(3-methoxybenzoyl)-1H-pyrrole-2-carboxamide
CID 1485173
2-(2-benzoyl-1H-pyrrol-1-yl)-N-(2-furylmethyl)acetamide
CID 3238997
4-(2-ethylbutanoyl)-N-(2-furylmethyl)-1H-pyrrole-2-carboxamide
CID 4310617
N-(2-furylmethyl)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide
CID 5190157
N-[2-(2-fluorophenyl)ethyl]-5-(furan-2-yl)pyridine-2-carboxamide
CID 155530767

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(2,4,6-trifluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]ethanimidoyl] furan-2-carboximidothioate?
The IUPAC name of [2-[[4-(2,4,6-trifluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]ethanimidoyl] furan-2-carboximidothioate (CID 89012387) is [2-[[4-(2,4,6-trifluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]ethanimidoyl] furan-2-carboximidothioate.
What is the SMILES notation for [2-[[4-(2,4,6-trifluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]ethanimidoyl] furan-2-carboximidothioate?
The canonical SMILES for [2-[[4-(2,4,6-trifluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]ethanimidoyl] furan-2-carboximidothioate is [H]/N=C(/CNC(=O)c1cc(C(=O)c2c(F)cc(F)cc2F)c[nH]1)S/C(=N/[H])c1ccco1.
What is the InChIKey of [2-[[4-(2,4,6-trifluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]ethanimidoyl] furan-2-carboximidothioate?
The InChIKey is QMVQWDOULFUQAS-NLQIMVTDSA-N. The full InChI is InChI=1S/C19H13F3N4O3S/c20-10-5-11(21)16(12(22)6-10)17(27)9-4-13(25-7-9)19(28)26-8-15(23)30-18(24)14-2-1-3-29-14/h1-7,23-25H,8H2,(H,26,28)/b23-15-,24-18+.
What are the key properties of [2-[[4-(2,4,6-trifluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]ethanimidoyl] furan-2-carboximidothioate?
[2-[[4-(2,4,6-trifluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]ethanimidoyl] furan-2-carboximidothioate has a molecular weight of 434.40 g/mol, XLogP of 3.72, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(2,4,6-trifluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]ethanimidoyl] furan-2-carboximidothioate is sourced from PubChem (CID 89012387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).