1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-phenylthiourea

C18H18N4OS — CID 86766201

IUPAC1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-phenylthiourea
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1CNC(=S)Nc1ccccc1
InChIInChI=1S/C18H18N4OS/c1-13-16(12-19-18(24)20-14-8-4-2-5-9-14)17(23)22(21-13)15-10-6-3-7-11-15/h2-11,21H,12H2,1H3,(H2,19,20,24)
InChIKeyCLWNURLBTVRFAA-UHFFFAOYSA-N
MW338.44 g/mol
LogP2.96
Rot. Bonds4

About 1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-phenylthiourea

1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-phenylthiourea (PubChem CID 86766201) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-phenylthiourea
PubChem CID86766201
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-phenylthiourea
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1CNC(=S)Nc1ccccc1
InChIInChI=1S/C18H18N4OS/c1-13-16(12-19-18(24)20-14-8-4-2-5-9-14)17(23)22(21-13)15-10-6-3-7-11-15/h2-11,21H,12H2,1H3,(H2,19,20,24)
InChIKeyCLWNURLBTVRFAA-UHFFFAOYSA-N
XLogP2.96
TPSA61.85 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-phenylthiourea?
The IUPAC name of 1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-phenylthiourea (CID 86766201) is 1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-phenylthiourea is Cc1[nH]n(-c2ccccc2)c(=O)c1CNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-phenylthiourea?
The InChIKey is CLWNURLBTVRFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-13-16(12-19-18(24)20-14-8-4-2-5-9-14)17(23)22(21-13)15-10-6-3-7-11-15/h2-11,21H,12H2,1H3,(H2,19,20,24).
What are the key properties of 1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-phenylthiourea?
1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-phenylthiourea has a molecular weight of 338.44 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-phenylthiourea is sourced from PubChem (CID 86766201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).