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

C17H23BrN4OS — CID 19399136

IUPAC1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)Nc1nn(Cc2ccc(C)cc2)cc1Br
InChIInChI=1S/C17H23BrN4OS/c1-3-23-10-4-9-19-17(24)20-16-15(18)12-22(21-16)11-14-7-5-13(2)6-8-14/h5-8,12H,3-4,9-11H2,1-2H3,(H2,19,20,21,24)
InChIKeyADTLIEJVDCPOJZ-UHFFFAOYSA-N
MW411.37 g/mol
LogP3.72
Rot. Bonds8

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

1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea (PubChem CID 19399136) has the molecular formula C17H23BrN4OS and a molecular weight of 411.37 g/mol. Its IUPAC name is 1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea
PubChem CID19399136
Molecular FormulaC17H23BrN4OS
Molecular Weight411.37 g/mol
Exact Mass410.08
IUPAC Name1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)Nc1nn(Cc2ccc(C)cc2)cc1Br
InChIInChI=1S/C17H23BrN4OS/c1-3-23-10-4-9-19-17(24)20-16-15(18)12-22(21-16)11-14-7-5-13(2)6-8-14/h5-8,12H,3-4,9-11H2,1-2H3,(H2,19,20,21,24)
InChIKeyADTLIEJVDCPOJZ-UHFFFAOYSA-N
XLogP3.72
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 53.72
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-methoxypropyl)thiourea
CID 17263519
1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea
CID 19399258
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-butylthiourea
CID 19397408
1-(2-bromo-5-methylphenyl)-3-(3-ethoxypropyl)thiourea
CID 116509706
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
1-[1-(ethoxymethyl)pyrazol-4-yl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19445967
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-(3,4-diethoxyphenyl)acetamide
CID 19394586
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-ethylphenyl)thiourea
CID 19393342
1-(3-ethoxypropyl)-3-(1-ethylpyrazol-4-yl)thiourea
CID 115590234
1-(3-bromo-4-chlorophenyl)-3-(3-ethoxypropyl)thiourea
CID 115687528
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea
CID 19394949

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea (CID 19399136) is 1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)Nc1nn(Cc2ccc(C)cc2)cc1Br.
What is the InChIKey of 1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea?
The InChIKey is ADTLIEJVDCPOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4OS/c1-3-23-10-4-9-19-17(24)20-16-15(18)12-22(21-16)11-14-7-5-13(2)6-8-14/h5-8,12H,3-4,9-11H2,1-2H3,(H2,19,20,21,24).
What are the key properties of 1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea?
1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea has a molecular weight of 411.37 g/mol, XLogP of 3.72, 8 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-ethoxypropyl)thiourea is sourced from PubChem (CID 19399136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).