1-[[4-cyano-5-(furan-2-yl)-1-phenylpyrazole-3-carbonyl]amino]-3-phenylthiourea

C22H16N6O2S — CID 45117738

IUPAC1-[[4-cyano-5-(furan-2-yl)-1-phenylpyrazole-3-carbonyl]amino]-3-phenylthiourea
SMILESN#Cc1c(C(=O)NNC(=S)Nc2ccccc2)nn(-c2ccccc2)c1-c1ccco1
InChIInChI=1S/C22H16N6O2S/c23-14-17-19(21(29)25-26-22(31)24-15-8-3-1-4-9-15)27-28(16-10-5-2-6-11-16)20(17)18-12-7-13-30-18/h1-13H,(H,25,29)(H2,24,26,31)
InChIKeyHACLWJICNIFGAR-UHFFFAOYSA-N
MW428.48 g/mol
LogP3.64
Rot. Bonds4

About 1-[[4-cyano-5-(furan-2-yl)-1-phenylpyrazole-3-carbonyl]amino]-3-phenylthiourea

1-[[4-cyano-5-(furan-2-yl)-1-phenylpyrazole-3-carbonyl]amino]-3-phenylthiourea (PubChem CID 45117738) has the molecular formula C22H16N6O2S and a molecular weight of 428.48 g/mol. Its IUPAC name is 1-[[4-cyano-5-(furan-2-yl)-1-phenylpyrazole-3-carbonyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[4-cyano-5-(furan-2-yl)-1-phenylpyrazole-3-carbonyl]amino]-3-phenylthiourea
PubChem CID45117738
Molecular FormulaC22H16N6O2S
Molecular Weight428.48 g/mol
Exact Mass428.11
IUPAC Name1-[[4-cyano-5-(furan-2-yl)-1-phenylpyrazole-3-carbonyl]amino]-3-phenylthiourea
SMILESN#Cc1c(C(=O)NNC(=S)Nc2ccccc2)nn(-c2ccccc2)c1-c1ccco1
InChIInChI=1S/C22H16N6O2S/c23-14-17-19(21(29)25-26-22(31)24-15-8-3-1-4-9-15)27-28(16-10-5-2-6-11-16)20(17)18-12-7-13-30-18/h1-13H,(H,25,29)(H2,24,26,31)
InChIKeyHACLWJICNIFGAR-UHFFFAOYSA-N
XLogP3.64
TPSA107.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[4-cyano-5-(furan-2-yl)-1-phenylpyrazole-3-carbonyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[4-cyano-5-(furan-2-yl)-1-phenylpyrazole-3-carbonyl]amino]-3-phenylthiourea (CID 45117738) is 1-[[4-cyano-5-(furan-2-yl)-1-phenylpyrazole-3-carbonyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[4-cyano-5-(furan-2-yl)-1-phenylpyrazole-3-carbonyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[4-cyano-5-(furan-2-yl)-1-phenylpyrazole-3-carbonyl]amino]-3-phenylthiourea is N#Cc1c(C(=O)NNC(=S)Nc2ccccc2)nn(-c2ccccc2)c1-c1ccco1.
What is the InChIKey of 1-[[4-cyano-5-(furan-2-yl)-1-phenylpyrazole-3-carbonyl]amino]-3-phenylthiourea?
The InChIKey is HACLWJICNIFGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O2S/c23-14-17-19(21(29)25-26-22(31)24-15-8-3-1-4-9-15)27-28(16-10-5-2-6-11-16)20(17)18-12-7-13-30-18/h1-13H,(H,25,29)(H2,24,26,31).
What are the key properties of 1-[[4-cyano-5-(furan-2-yl)-1-phenylpyrazole-3-carbonyl]amino]-3-phenylthiourea?
1-[[4-cyano-5-(furan-2-yl)-1-phenylpyrazole-3-carbonyl]amino]-3-phenylthiourea has a molecular weight of 428.48 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-cyano-5-(furan-2-yl)-1-phenylpyrazole-3-carbonyl]amino]-3-phenylthiourea is sourced from PubChem (CID 45117738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).