[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate

C18H18N4S — CID 2900723

IUPAC[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cn(-c2ccccc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C18H18N4S/c1-13-7-9-14(10-8-13)17-15(12-23-18(19)20)11-22(21-17)16-5-3-2-4-6-16/h2-11H,12H2,1H3,(H3,19,20)
InChIKeyCMKIHTVZYQPCON-UHFFFAOYSA-N
MW322.44 g/mol
LogP3.97
Rot. Bonds4

About [3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate

[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate (PubChem CID 2900723) has the molecular formula C18H18N4S and a molecular weight of 322.44 g/mol. Its IUPAC name is [3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate
PubChem CID2900723
Molecular FormulaC18H18N4S
Molecular Weight322.44 g/mol
Exact Mass322.13
IUPAC Name[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cn(-c2ccccc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C18H18N4S/c1-13-7-9-14(10-8-13)17-15(12-23-18(19)20)11-22(21-17)16-5-3-2-4-6-16/h2-11H,12H2,1H3,(H3,19,20)
InChIKeyCMKIHTVZYQPCON-UHFFFAOYSA-N
XLogP3.97
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate?
The IUPAC name of [3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate (CID 2900723) is [3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate.
What is the SMILES notation for [3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate?
The canonical SMILES for [3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate is [H]/N=C(\N)SCc1cn(-c2ccccc2)nc1-c1ccc(C)cc1.
What is the InChIKey of [3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate?
The InChIKey is CMKIHTVZYQPCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4S/c1-13-7-9-14(10-8-13)17-15(12-23-18(19)20)11-22(21-17)16-5-3-2-4-6-16/h2-11H,12H2,1H3,(H3,19,20).
What are the key properties of [3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate?
[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate has a molecular weight of 322.44 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate is sourced from PubChem (CID 2900723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).