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

C18H13BrN4OS — CID 135628409

IUPAC[4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate
SMILESCc1[nH]n(-c2ccc(Br)cc2)c(=O)c1/C=N/c1ccc(SC#N)cc1
InChIInChI=1S/C18H13BrN4OS/c1-12-17(10-21-14-4-8-16(9-5-14)25-11-20)18(24)23(22-12)15-6-2-13(19)3-7-15/h2-10,22H,1H3/b21-10+
InChIKeyPHSZENWUYDQXRX-UFFVCSGVSA-N
MW413.30 g/mol
LogP4.56
Rot. Bonds4

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

[4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate (PubChem CID 135628409) has the molecular formula C18H13BrN4OS and a molecular weight of 413.30 g/mol. Its IUPAC name is [4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate
PubChem CID135628409
Molecular FormulaC18H13BrN4OS
Molecular Weight413.30 g/mol
Exact Mass412.00
IUPAC Name[4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate
SMILESCc1[nH]n(-c2ccc(Br)cc2)c(=O)c1/C=N/c1ccc(SC#N)cc1
InChIInChI=1S/C18H13BrN4OS/c1-12-17(10-21-14-4-8-16(9-5-14)25-11-20)18(24)23(22-12)15-6-2-13(19)3-7-15/h2-10,22H,1H3/b21-10+
InChIKeyPHSZENWUYDQXRX-UFFVCSGVSA-N
XLogP4.56
TPSA73.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate?
The IUPAC name of [4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate (CID 135628409) is [4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate?
The canonical SMILES for [4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate is Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1/C=N/c1ccc(SC#N)cc1.
What is the InChIKey of [4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate?
The InChIKey is PHSZENWUYDQXRX-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H13BrN4OS/c1-12-17(10-21-14-4-8-16(9-5-14)25-11-20)18(24)23(22-12)15-6-2-13(19)3-7-15/h2-10,22H,1H3/b21-10+.
What are the key properties of [4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate?
[4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate has a molecular weight of 413.30 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate is sourced from PubChem (CID 135628409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).