1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-butylthiourea

C15H18BrFN4S — CID 19397408

IUPAC1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-butylthiourea
SMILESCCCCNC(=S)Nc1nn(Cc2ccc(F)cc2)cc1Br
InChIInChI=1S/C15H18BrFN4S/c1-2-3-8-18-15(22)19-14-13(16)10-21(20-14)9-11-4-6-12(17)7-5-11/h4-7,10H,2-3,8-9H2,1H3,(H2,18,19,20,22)
InChIKeyGQOFYSGYTVECPE-UHFFFAOYSA-N
MW385.31 g/mol
LogP3.92
Rot. Bonds6

About 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-butylthiourea

1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-butylthiourea (PubChem CID 19397408) has the molecular formula C15H18BrFN4S and a molecular weight of 385.31 g/mol. Its IUPAC name is 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-butylthiourea.

Molecular Properties

Compound Name1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-butylthiourea
PubChem CID19397408
Molecular FormulaC15H18BrFN4S
Molecular Weight385.31 g/mol
Exact Mass384.04
IUPAC Name1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-butylthiourea
SMILESCCCCNC(=S)Nc1nn(Cc2ccc(F)cc2)cc1Br
InChIInChI=1S/C15H18BrFN4S/c1-2-3-8-18-15(22)19-14-13(16)10-21(20-14)9-11-4-6-12(17)7-5-11/h4-7,10H,2-3,8-9H2,1H3,(H2,18,19,20,22)
InChIKeyGQOFYSGYTVECPE-UHFFFAOYSA-N
XLogP3.92
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19397448
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethylphenyl)thiourea
CID 19397421
1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea
CID 19399136
1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea
CID 17263519
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-butylurea
CID 19405684
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)thiourea
CID 19397433
1-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19403366
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-ethylphenyl)thiourea
CID 19393342
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea
CID 19580629
1-[3-(diethylamino)propyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342509
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea
CID 19394949
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]cyclohexanecarboxamide
CID 19392684

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-butylthiourea?
The IUPAC name of 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-butylthiourea (CID 19397408) is 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-butylthiourea.
What is the SMILES notation for 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-butylthiourea?
The canonical SMILES for 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-butylthiourea is CCCCNC(=S)Nc1nn(Cc2ccc(F)cc2)cc1Br.
What is the InChIKey of 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-butylthiourea?
The InChIKey is GQOFYSGYTVECPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN4S/c1-2-3-8-18-15(22)19-14-13(16)10-21(20-14)9-11-4-6-12(17)7-5-11/h4-7,10H,2-3,8-9H2,1H3,(H2,18,19,20,22).
What are the key properties of 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-butylthiourea?
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-butylthiourea has a molecular weight of 385.31 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-butylthiourea is sourced from PubChem (CID 19397408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).