1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea

C16H21BrN4OS — CID 17263519

IUPAC1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)Nc1nn(Cc2ccc(C)cc2)cc1Br
InChIInChI=1S/C16H21BrN4OS/c1-12-4-6-13(7-5-12)10-21-11-14(17)15(20-21)19-16(23)18-8-3-9-22-2/h4-7,11H,3,8-10H2,1-2H3,(H2,18,19,20,23)
InChIKeyLWPVWYQAZDVUEF-UHFFFAOYSA-N
MW397.34 g/mol
LogP3.33
Rot. Bonds7

About 1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea

1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea (PubChem CID 17263519) has the molecular formula C16H21BrN4OS and a molecular weight of 397.34 g/mol. Its IUPAC name is 1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea
PubChem CID17263519
Molecular FormulaC16H21BrN4OS
Molecular Weight397.34 g/mol
Exact Mass396.06
IUPAC Name1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)Nc1nn(Cc2ccc(C)cc2)cc1Br
InChIInChI=1S/C16H21BrN4OS/c1-12-4-6-13(7-5-12)10-21-11-14(17)15(20-21)19-16(23)18-8-3-9-22-2/h4-7,11H,3,8-10H2,1-2H3,(H2,18,19,20,23)
InChIKeyLWPVWYQAZDVUEF-UHFFFAOYSA-N
XLogP3.33
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methylphenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea
CID 19399136
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-butylthiourea
CID 19397408
1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea
CID 19397226
1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17376054
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19397448
4,5-dibromo-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide
CID 19394637
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-methoxybenzamide
CID 19394532
1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea
CID 19399258
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,4-trimethoxybenzamide
CID 19394725
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea
CID 19394949
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,4-dimethoxybenzamide
CID 19394721
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19573118

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea (CID 17263519) is 1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea is COCCCNC(=S)Nc1nn(Cc2ccc(C)cc2)cc1Br.
What is the InChIKey of 1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea?
The InChIKey is LWPVWYQAZDVUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4OS/c1-12-4-6-13(7-5-12)10-21-11-14(17)15(20-21)19-16(23)18-8-3-9-22-2/h4-7,11H,3,8-10H2,1-2H3,(H2,18,19,20,23).
What are the key properties of 1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea?
1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea has a molecular weight of 397.34 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 17263519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).