2-[(3-bromophenyl)methyl]-5-tert-butyl-1H-pyrazole-3-thione

C14H17BrN2S — CID 55196953

IUPAC2-[(3-bromophenyl)methyl]-5-tert-butyl-1H-pyrazole-3-thione
SMILESCC(C)(C)c1cc(=S)n(Cc2cccc(Br)c2)[nH]1
InChIInChI=1S/C14H17BrN2S/c1-14(2,3)12-8-13(18)17(16-12)9-10-5-4-6-11(15)7-10/h4-8,16H,9H2,1-3H3
InChIKeyIBPWPBQENCMDPQ-UHFFFAOYSA-N
MW325.28 g/mol
LogP4.65
Rot. Bonds2

About 2-[(3-bromophenyl)methyl]-5-tert-butyl-1H-pyrazole-3-thione

2-[(3-bromophenyl)methyl]-5-tert-butyl-1H-pyrazole-3-thione (PubChem CID 55196953) has the molecular formula C14H17BrN2S and a molecular weight of 325.28 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-5-tert-butyl-1H-pyrazole-3-thione.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-5-tert-butyl-1H-pyrazole-3-thione
PubChem CID55196953
Molecular FormulaC14H17BrN2S
Molecular Weight325.28 g/mol
Exact Mass324.03
IUPAC Name2-[(3-bromophenyl)methyl]-5-tert-butyl-1H-pyrazole-3-thione
SMILESCC(C)(C)c1cc(=S)n(Cc2cccc(Br)c2)[nH]1
InChIInChI=1S/C14H17BrN2S/c1-14(2,3)12-8-13(18)17(16-12)9-10-5-4-6-11(15)7-10/h4-8,16H,9H2,1-3H3
InChIKeyIBPWPBQENCMDPQ-UHFFFAOYSA-N
XLogP4.65
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-5-(trifluoromethyl)-1H-pyrazole-3-thione
CID 62409456
1-[(3-bromophenyl)methyl]-2-tert-butylbenzimidazole
CID 17000378
2-[(3-bromophenyl)methyl]-6-tert-butyl-1H-pyrimidine-4-thione
CID 106476023
3-[(3-bromophenyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 81138668
4-amino-2-[(3-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 103995330
4-amino-2-[(3-bromophenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-one
CID 113363200
1-bromo-3-ethylbenzene;ethane
CID 143778556
1-bromo-3-ethylbenzene;methane
CID 158533972
3-(3-bromophenyl)-N-(5-tert-butyl-1H-pyrazol-3-yl)propanamide
CID 115589940
1-[(3-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylic acid
CID 162420913
1-bromo-3-(3,3-dimethylbutyl)benzene
CID 58974913
1-[(3-bromophenyl)methyl]-2-ethylpyrrole
CID 141433599

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-5-tert-butyl-1H-pyrazole-3-thione?
The IUPAC name of 2-[(3-bromophenyl)methyl]-5-tert-butyl-1H-pyrazole-3-thione (CID 55196953) is 2-[(3-bromophenyl)methyl]-5-tert-butyl-1H-pyrazole-3-thione.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-5-tert-butyl-1H-pyrazole-3-thione?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-5-tert-butyl-1H-pyrazole-3-thione is CC(C)(C)c1cc(=S)n(Cc2cccc(Br)c2)[nH]1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-5-tert-butyl-1H-pyrazole-3-thione?
The InChIKey is IBPWPBQENCMDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2S/c1-14(2,3)12-8-13(18)17(16-12)9-10-5-4-6-11(15)7-10/h4-8,16H,9H2,1-3H3.
What are the key properties of 2-[(3-bromophenyl)methyl]-5-tert-butyl-1H-pyrazole-3-thione?
2-[(3-bromophenyl)methyl]-5-tert-butyl-1H-pyrazole-3-thione has a molecular weight of 325.28 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-5-tert-butyl-1H-pyrazole-3-thione is sourced from PubChem (CID 55196953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).