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

C14H17BrN4S — CID 17269871

IUPAC1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NCCCn2cc(Br)cn2)c1
InChIInChI=1S/C14H17BrN4S/c1-11-4-2-5-13(8-11)18-14(20)16-6-3-7-19-10-12(15)9-17-19/h2,4-5,8-10H,3,6-7H2,1H3,(H2,16,18,20)
InChIKeyAUYDQUQURPLATH-UHFFFAOYSA-N
MW353.29 g/mol
LogP3.33
Rot. Bonds5

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

1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea (PubChem CID 17269871) has the molecular formula C14H17BrN4S and a molecular weight of 353.29 g/mol. Its IUPAC name is 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea
PubChem CID17269871
Molecular FormulaC14H17BrN4S
Molecular Weight353.29 g/mol
Exact Mass352.04
IUPAC Name1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NCCCn2cc(Br)cn2)c1
InChIInChI=1S/C14H17BrN4S/c1-11-4-2-5-13(8-11)18-14(20)16-6-3-7-19-10-12(15)9-17-19/h2,4-5,8-10H,3,6-7H2,1H3,(H2,16,18,20)
InChIKeyAUYDQUQURPLATH-UHFFFAOYSA-N
XLogP3.33
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 53.33
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'}

Analyze 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea
CID 19573015
1-(3-chlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572965
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-(4-butylphenyl)thiourea
CID 17300468
1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17300291
1-(3,4-dichlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572992
2-(4-bromopyrazol-1-yl)-N-(3-methylphenyl)acetamide
CID 60865505
1-[3-(4-bromopyrazol-1-yl)propyl]-3-(2,4-difluorophenyl)thiourea
CID 2206354
1-[3-(4-chloropyrazol-1-yl)propyl]-3-(3-methoxyphenyl)thiourea
CID 17284015
1-(3-methylphenyl)-3-nonylthiourea
CID 19651083
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(4-bromopyrazol-1-yl)propyl]thiourea
CID 19334296
1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19334293

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea (CID 17269871) is 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)NCCCn2cc(Br)cn2)c1.
What is the InChIKey of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea?
The InChIKey is AUYDQUQURPLATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4S/c1-11-4-2-5-13(8-11)18-14(20)16-6-3-7-19-10-12(15)9-17-19/h2,4-5,8-10H,3,6-7H2,1H3,(H2,16,18,20).
What are the key properties of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea?
1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea has a molecular weight of 353.29 g/mol, XLogP of 3.33, 5 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-(3-methylphenyl)thiourea is sourced from PubChem (CID 17269871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).