1-[(4-cyano-1,5-diphenylpyrazole-3-carbonyl)amino]-3-phenylthiourea

C24H18N6OS — CID 46895404

IUPAC1-[(4-cyano-1,5-diphenylpyrazole-3-carbonyl)amino]-3-phenylthiourea
SMILESN#Cc1c(C(=O)NNC(=S)Nc2ccccc2)nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C24H18N6OS/c25-16-20-21(23(31)27-28-24(32)26-18-12-6-2-7-13-18)29-30(19-14-8-3-9-15-19)22(20)17-10-4-1-5-11-17/h1-15H,(H,27,31)(H2,26,28,32)
InChIKeyQSNHWYQEYQHBNG-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.04
Rot. Bonds4

About 1-[(4-cyano-1,5-diphenylpyrazole-3-carbonyl)amino]-3-phenylthiourea

1-[(4-cyano-1,5-diphenylpyrazole-3-carbonyl)amino]-3-phenylthiourea (PubChem CID 46895404) has the molecular formula C24H18N6OS and a molecular weight of 438.52 g/mol. Its IUPAC name is 1-[(4-cyano-1,5-diphenylpyrazole-3-carbonyl)amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(4-cyano-1,5-diphenylpyrazole-3-carbonyl)amino]-3-phenylthiourea
PubChem CID46895404
Molecular FormulaC24H18N6OS
Molecular Weight438.52 g/mol
Exact Mass438.13
IUPAC Name1-[(4-cyano-1,5-diphenylpyrazole-3-carbonyl)amino]-3-phenylthiourea
SMILESN#Cc1c(C(=O)NNC(=S)Nc2ccccc2)nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C24H18N6OS/c25-16-20-21(23(31)27-28-24(32)26-18-12-6-2-7-13-18)29-30(19-14-8-3-9-15-19)22(20)17-10-4-1-5-11-17/h1-15H,(H,27,31)(H2,26,28,32)
InChIKeyQSNHWYQEYQHBNG-UHFFFAOYSA-N
XLogP4.04
TPSA94.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.04
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-[(4-cyano-1,5-diphenylpyrazole-3-carbonyl)amino]-3-phenylthiourea?
The IUPAC name of 1-[(4-cyano-1,5-diphenylpyrazole-3-carbonyl)amino]-3-phenylthiourea (CID 46895404) is 1-[(4-cyano-1,5-diphenylpyrazole-3-carbonyl)amino]-3-phenylthiourea.
What is the SMILES notation for 1-[(4-cyano-1,5-diphenylpyrazole-3-carbonyl)amino]-3-phenylthiourea?
The canonical SMILES for 1-[(4-cyano-1,5-diphenylpyrazole-3-carbonyl)amino]-3-phenylthiourea is N#Cc1c(C(=O)NNC(=S)Nc2ccccc2)nn(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 1-[(4-cyano-1,5-diphenylpyrazole-3-carbonyl)amino]-3-phenylthiourea?
The InChIKey is QSNHWYQEYQHBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6OS/c25-16-20-21(23(31)27-28-24(32)26-18-12-6-2-7-13-18)29-30(19-14-8-3-9-15-19)22(20)17-10-4-1-5-11-17/h1-15H,(H,27,31)(H2,26,28,32).
What are the key properties of 1-[(4-cyano-1,5-diphenylpyrazole-3-carbonyl)amino]-3-phenylthiourea?
1-[(4-cyano-1,5-diphenylpyrazole-3-carbonyl)amino]-3-phenylthiourea has a molecular weight of 438.52 g/mol, XLogP of 4.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyano-1,5-diphenylpyrazole-3-carbonyl)amino]-3-phenylthiourea is sourced from PubChem (CID 46895404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).