[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate;hydrochloride

C19H21ClN4S — CID 2901146

IUPAC[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1cn(-c2ccccc2)nc1-c1ccc(CC)cc1
InChIInChI=1S/C19H20N4S.ClH/c1-2-14-8-10-15(11-9-14)18-16(13-24-19(20)21)12-23(22-18)17-6-4-3-5-7-17;/h3-12H,2,13H2,1H3,(H3,20,21);1H
InChIKeyYUOFHAPSDTZJGG-UHFFFAOYSA-N
MW372.93 g/mol
LogP4.65
Rot. Bonds5

About [3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate;hydrochloride

[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate;hydrochloride (PubChem CID 2901146) has the molecular formula C19H21ClN4S and a molecular weight of 372.93 g/mol. Its IUPAC name is [3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate;hydrochloride
PubChem CID2901146
Molecular FormulaC19H21ClN4S
Molecular Weight372.93 g/mol
Exact Mass372.12
IUPAC Name[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1cn(-c2ccccc2)nc1-c1ccc(CC)cc1
InChIInChI=1S/C19H20N4S.ClH/c1-2-14-8-10-15(11-9-14)18-16(13-24-19(20)21)12-23(22-18)17-6-4-3-5-7-17;/h3-12H,2,13H2,1H3,(H3,20,21);1H
InChIKeyYUOFHAPSDTZJGG-UHFFFAOYSA-N
XLogP4.65
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.93
LogP ≤ 54.65
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-ethylphenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate;hydrochloride?
The IUPAC name of [3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate;hydrochloride (CID 2901146) is [3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate;hydrochloride.
What is the SMILES notation for [3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate;hydrochloride?
The canonical SMILES for [3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCc1cn(-c2ccccc2)nc1-c1ccc(CC)cc1.
What is the InChIKey of [3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate;hydrochloride?
The InChIKey is YUOFHAPSDTZJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4S.ClH/c1-2-14-8-10-15(11-9-14)18-16(13-24-19(20)21)12-23(22-18)17-6-4-3-5-7-17;/h3-12H,2,13H2,1H3,(H3,20,21);1H.
What are the key properties of [3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate;hydrochloride?
[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate;hydrochloride has a molecular weight of 372.93 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate;hydrochloride is sourced from PubChem (CID 2901146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).