1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea

C16H21BrN4O2S — CID 19573041

IUPAC1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCCn2cc(Br)c(C)n2)c(OC)c1
InChIInChI=1S/C16H21BrN4O2S/c1-11-13(17)10-21(20-11)8-4-7-18-16(24)19-14-6-5-12(22-2)9-15(14)23-3/h5-6,9-10H,4,7-8H2,1-3H3,(H2,18,19,24)
InChIKeyXRQIYZHMDRFAPF-UHFFFAOYSA-N
MW413.34 g/mol
LogP3.35
Rot. Bonds7

About 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea

1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea (PubChem CID 19573041) has the molecular formula C16H21BrN4O2S and a molecular weight of 413.34 g/mol. Its IUPAC name is 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea
PubChem CID19573041
Molecular FormulaC16H21BrN4O2S
Molecular Weight413.34 g/mol
Exact Mass412.06
IUPAC Name1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCCn2cc(Br)c(C)n2)c(OC)c1
InChIInChI=1S/C16H21BrN4O2S/c1-11-13(17)10-21(20-11)8-4-7-18-16(24)19-14-6-5-12(22-2)9-15(14)23-3/h5-6,9-10H,4,7-8H2,1-3H3,(H2,18,19,24)
InChIKeyXRQIYZHMDRFAPF-UHFFFAOYSA-N
XLogP3.35
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,4-dimethoxyphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
CID 19334388
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,4-dimethoxybenzenesulfonamide
CID 22208526
1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea
CID 19573015
1-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 100616341
1-(2,4-dimethoxyphenyl)-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19324954
1-(2,4-dimethoxyphenyl)-3-undecylthiourea
CID 19651293
1-(2,4-dimethoxyphenyl)-3-octylthiourea
CID 4299563
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea
CID 19397058
1-(2,4-dimethoxyphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19325125
1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19573058
1-(2,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614857
1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(4-chlorophenyl)urea
CID 19334044

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea (CID 19573041) is 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)NCCCn2cc(Br)c(C)n2)c(OC)c1.
What is the InChIKey of 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea?
The InChIKey is XRQIYZHMDRFAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O2S/c1-11-13(17)10-21(20-11)8-4-7-18-16(24)19-14-6-5-12(22-2)9-15(14)23-3/h5-6,9-10H,4,7-8H2,1-3H3,(H2,18,19,24).
What are the key properties of 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea?
1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea has a molecular weight of 413.34 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 19573041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).