1-[[5-(1-benzofuran-2-yl)-1-phenylpyrazole-3-carbonyl]amino]-3-phenylthiourea

C25H19N5O2S — CID 25156346

IUPAC1-[[5-(1-benzofuran-2-yl)-1-phenylpyrazole-3-carbonyl]amino]-3-phenylthiourea
SMILESO=C(NNC(=S)Nc1ccccc1)c1cc(-c2cc3ccccc3o2)n(-c2ccccc2)n1
InChIInChI=1S/C25H19N5O2S/c31-24(27-28-25(33)26-18-10-3-1-4-11-18)20-16-21(30(29-20)19-12-5-2-6-13-19)23-15-17-9-7-8-14-22(17)32-23/h1-16H,(H,27,31)(H2,26,28,33)
InChIKeyNGFHXOPCAATTDH-UHFFFAOYSA-N
MW453.53 g/mol
LogP4.92
Rot. Bonds4

About 1-[[5-(1-benzofuran-2-yl)-1-phenylpyrazole-3-carbonyl]amino]-3-phenylthiourea

1-[[5-(1-benzofuran-2-yl)-1-phenylpyrazole-3-carbonyl]amino]-3-phenylthiourea (PubChem CID 25156346) has the molecular formula C25H19N5O2S and a molecular weight of 453.53 g/mol. Its IUPAC name is 1-[[5-(1-benzofuran-2-yl)-1-phenylpyrazole-3-carbonyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[5-(1-benzofuran-2-yl)-1-phenylpyrazole-3-carbonyl]amino]-3-phenylthiourea
PubChem CID25156346
Molecular FormulaC25H19N5O2S
Molecular Weight453.53 g/mol
Exact Mass453.13
IUPAC Name1-[[5-(1-benzofuran-2-yl)-1-phenylpyrazole-3-carbonyl]amino]-3-phenylthiourea
SMILESO=C(NNC(=S)Nc1ccccc1)c1cc(-c2cc3ccccc3o2)n(-c2ccccc2)n1
InChIInChI=1S/C25H19N5O2S/c31-24(27-28-25(33)26-18-10-3-1-4-11-18)20-16-21(30(29-20)19-12-5-2-6-13-19)23-15-17-9-7-8-14-22(17)32-23/h1-16H,(H,27,31)(H2,26,28,33)
InChIKeyNGFHXOPCAATTDH-UHFFFAOYSA-N
XLogP4.92
TPSA84.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_C(9)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(1-benzofuran-2-yl)-1-phenylpyrazole-3-carbonyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[5-(1-benzofuran-2-yl)-1-phenylpyrazole-3-carbonyl]amino]-3-phenylthiourea (CID 25156346) is 1-[[5-(1-benzofuran-2-yl)-1-phenylpyrazole-3-carbonyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[5-(1-benzofuran-2-yl)-1-phenylpyrazole-3-carbonyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[5-(1-benzofuran-2-yl)-1-phenylpyrazole-3-carbonyl]amino]-3-phenylthiourea is O=C(NNC(=S)Nc1ccccc1)c1cc(-c2cc3ccccc3o2)n(-c2ccccc2)n1.
What is the InChIKey of 1-[[5-(1-benzofuran-2-yl)-1-phenylpyrazole-3-carbonyl]amino]-3-phenylthiourea?
The InChIKey is NGFHXOPCAATTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2S/c31-24(27-28-25(33)26-18-10-3-1-4-11-18)20-16-21(30(29-20)19-12-5-2-6-13-19)23-15-17-9-7-8-14-22(17)32-23/h1-16H,(H,27,31)(H2,26,28,33).
What are the key properties of 1-[[5-(1-benzofuran-2-yl)-1-phenylpyrazole-3-carbonyl]amino]-3-phenylthiourea?
1-[[5-(1-benzofuran-2-yl)-1-phenylpyrazole-3-carbonyl]amino]-3-phenylthiourea has a molecular weight of 453.53 g/mol, XLogP of 4.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(1-benzofuran-2-yl)-1-phenylpyrazole-3-carbonyl]amino]-3-phenylthiourea is sourced from PubChem (CID 25156346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).