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

C17H15BrN4S — CID 2322038

IUPAC[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C17H15BrN4S/c18-14-8-6-12(7-9-14)16-13(11-23-17(19)20)10-22(21-16)15-4-2-1-3-5-15/h1-10H,11H2,(H3,19,20)
InChIKeyHWMASQCYVGFFIE-UHFFFAOYSA-N
MW387.31 g/mol
LogP4.43
Rot. Bonds4

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

[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate (PubChem CID 2322038) has the molecular formula C17H15BrN4S and a molecular weight of 387.31 g/mol. Its IUPAC name is [3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate.

Molecular Properties

Compound Name[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate
PubChem CID2322038
Molecular FormulaC17H15BrN4S
Molecular Weight387.31 g/mol
Exact Mass386.02
IUPAC Name[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C17H15BrN4S/c18-14-8-6-12(7-9-14)16-13(11-23-17(19)20)10-22(21-16)15-4-2-1-3-5-15/h1-10H,11H2,(H3,19,20)
InChIKeyHWMASQCYVGFFIE-UHFFFAOYSA-N
XLogP4.43
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 54.43
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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Related Compounds

[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate
CID 2902690
3-(4-bromophenyl)-1-phenylpyrazol-4-ol
CID 99938057
[3-(4-phenoxyphenyl)-1-phenylpyrazol-4-yl]methanol
CID 7245329
4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 17374702
(NZ)-N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 5399521
[3-(4-bromophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methanol
CID 4995785
5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1-phenyltetrazole
CID 7695789
CID 67048003
CID 67048003
5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]-1-methyltetrazole
CID 37285323
benzyl carbamimidothioate;hydron;iodide
CID 174804173
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methanamine
CID 28910773
3-(4-bromophenyl)-N,1-diphenylpyrazole-4-carboxamide
CID 1339749

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate?
The IUPAC name of [3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate (CID 2322038) is [3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate.
What is the SMILES notation for [3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate?
The canonical SMILES for [3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate is [H]/N=C(\N)SCc1cn(-c2ccccc2)nc1-c1ccc(Br)cc1.
What is the InChIKey of [3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate?
The InChIKey is HWMASQCYVGFFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4S/c18-14-8-6-12(7-9-14)16-13(11-23-17(19)20)10-22(21-16)15-4-2-1-3-5-15/h1-10H,11H2,(H3,19,20).
What are the key properties of [3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate?
[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate has a molecular weight of 387.31 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate is sourced from PubChem (CID 2322038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).