1-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-butylphenyl)thiourea

C17H23BrN4S — CID 17300468

IUPAC1-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-butylphenyl)thiourea
SMILESCCCCc1ccc(NC(=S)NCCCn2cc(Br)cn2)cc1
InChIInChI=1S/C17H23BrN4S/c1-2-3-5-14-6-8-16(9-7-14)21-17(23)19-10-4-11-22-13-15(18)12-20-22/h6-9,12-13H,2-5,10-11H2,1H3,(H2,19,21,23)
InChIKeyGUBNOXSGVWQSJB-UHFFFAOYSA-N
MW395.37 g/mol
LogP4.36
Rot. Bonds8

About 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-butylphenyl)thiourea

1-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-butylphenyl)thiourea (PubChem CID 17300468) has the molecular formula C17H23BrN4S and a molecular weight of 395.37 g/mol. Its IUPAC name is 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-butylphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-butylphenyl)thiourea
PubChem CID17300468
Molecular FormulaC17H23BrN4S
Molecular Weight395.37 g/mol
Exact Mass394.08
IUPAC Name1-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-butylphenyl)thiourea
SMILESCCCCc1ccc(NC(=S)NCCCn2cc(Br)cn2)cc1
InChIInChI=1S/C17H23BrN4S/c1-2-3-5-14-6-8-16(9-7-14)21-17(23)19-10-4-11-22-13-15(18)12-20-22/h6-9,12-13H,2-5,10-11H2,1H3,(H2,19,21,23)
InChIKeyGUBNOXSGVWQSJB-UHFFFAOYSA-N
XLogP4.36
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 54.36
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-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea
CID 17269871
1-[3-(4-bromopyrazol-1-yl)propyl]-3-butylurea
CID 19334000
1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea
CID 19334251
1-[3-(4-bromopyrazol-1-yl)propyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19334273
1-[3-(4-bromopyrazol-1-yl)propyl]-3-(2,4-difluorophenyl)thiourea
CID 2206354
1-(4-butylphenyl)-3-(2-ethoxyethyl)thiourea
CID 4665147
1-butyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]thiourea
CID 113226469
1-(4-butylphenyl)-3-(2-morpholin-4-ylethyl)thiourea
CID 2192072
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(4-bromopyrazol-1-yl)propyl]thiourea
CID 19334296
1-(3,4-dichlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572992
1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19334293
N-[4-[2-(4-bromopyrazol-1-yl)ethyl]phenyl]-2-(methylamino)acetamide;hydrochloride
CID 119800728

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-butylphenyl)thiourea?
The IUPAC name of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-butylphenyl)thiourea (CID 17300468) is 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-butylphenyl)thiourea.
What is the SMILES notation for 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-butylphenyl)thiourea?
The canonical SMILES for 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-butylphenyl)thiourea is CCCCc1ccc(NC(=S)NCCCn2cc(Br)cn2)cc1.
What is the InChIKey of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-butylphenyl)thiourea?
The InChIKey is GUBNOXSGVWQSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4S/c1-2-3-5-14-6-8-16(9-7-14)21-17(23)19-10-4-11-22-13-15(18)12-20-22/h6-9,12-13H,2-5,10-11H2,1H3,(H2,19,21,23).
What are the key properties of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-butylphenyl)thiourea?
1-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-butylphenyl)thiourea has a molecular weight of 395.37 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-butylphenyl)thiourea is sourced from PubChem (CID 17300468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).