S-phenyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carbothioate

C19H18N2OS — CID 2747056

IUPACS-phenyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carbothioate
SMILESCc1ccc(Cn2nc(C)cc2C(=O)Sc2ccccc2)cc1
InChIInChI=1S/C19H18N2OS/c1-14-8-10-16(11-9-14)13-21-18(12-15(2)20-21)19(22)23-17-6-4-3-5-7-17/h3-12H,13H2,1-2H3
InChIKeyRJABLTQYDSVJMO-UHFFFAOYSA-N
MW322.43 g/mol
LogP4.48
Rot. Bonds4

About S-phenyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carbothioate

S-phenyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carbothioate (PubChem CID 2747056) has the molecular formula C19H18N2OS and a molecular weight of 322.43 g/mol. Its IUPAC name is S-phenyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carbothioate.

Molecular Properties

Compound NameS-phenyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carbothioate
PubChem CID2747056
Molecular FormulaC19H18N2OS
Molecular Weight322.43 g/mol
Exact Mass322.11
IUPAC NameS-phenyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carbothioate
SMILESCc1ccc(Cn2nc(C)cc2C(=O)Sc2ccccc2)cc1
InChIInChI=1S/C19H18N2OS/c1-14-8-10-16(11-9-14)13-21-18(12-15(2)20-21)19(22)23-17-6-4-3-5-7-17/h3-12H,13H2,1-2H3
InChIKeyRJABLTQYDSVJMO-UHFFFAOYSA-N
XLogP4.48
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-phenyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carbothioate?
The IUPAC name of S-phenyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carbothioate (CID 2747056) is S-phenyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carbothioate.
What is the SMILES notation for S-phenyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carbothioate?
The canonical SMILES for S-phenyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carbothioate is Cc1ccc(Cn2nc(C)cc2C(=O)Sc2ccccc2)cc1.
What is the InChIKey of S-phenyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carbothioate?
The InChIKey is RJABLTQYDSVJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2OS/c1-14-8-10-16(11-9-14)13-21-18(12-15(2)20-21)19(22)23-17-6-4-3-5-7-17/h3-12H,13H2,1-2H3.
What are the key properties of S-phenyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carbothioate?
S-phenyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carbothioate has a molecular weight of 322.43 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carbothioate is sourced from PubChem (CID 2747056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).