1-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-(2-phenylethyl)thiourea

C22H24BrN5OS — CID 4865388

IUPAC1-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-(2-phenylethyl)thiourea
SMILESCc1nn(Cc2ccc(C(=O)NNC(=S)NCCc3ccccc3)cc2)c(C)c1Br
InChIInChI=1S/C22H24BrN5OS/c1-15-20(23)16(2)28(27-15)14-18-8-10-19(11-9-18)21(29)25-26-22(30)24-13-12-17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3,(H,25,29)(H2,24,26,30)
InChIKeyRHONEJWNVNHEHI-UHFFFAOYSA-N
MW486.44 g/mol
LogP3.66
Rot. Bonds6

About 1-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-(2-phenylethyl)thiourea

1-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-(2-phenylethyl)thiourea (PubChem CID 4865388) has the molecular formula C22H24BrN5OS and a molecular weight of 486.44 g/mol. Its IUPAC name is 1-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-(2-phenylethyl)thiourea
PubChem CID4865388
Molecular FormulaC22H24BrN5OS
Molecular Weight486.44 g/mol
Exact Mass485.09
IUPAC Name1-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-(2-phenylethyl)thiourea
SMILESCc1nn(Cc2ccc(C(=O)NNC(=S)NCCc3ccccc3)cc2)c(C)c1Br
InChIInChI=1S/C22H24BrN5OS/c1-15-20(23)16(2)28(27-15)14-18-8-10-19(11-9-18)21(29)25-26-22(30)24-13-12-17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3,(H,25,29)(H2,24,26,30)
InChIKeyRHONEJWNVNHEHI-UHFFFAOYSA-N
XLogP3.66
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-(2-phenylethyl)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

4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-enylbenzamide
CID 35529506
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-fluorophenyl)benzamide
CID 35323608
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide
CID 95753534
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-phenylethyl)thiourea
CID 19342559
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)pyrazole-3-carboxamide
CID 35327322
1-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]-3-(2-phenylethyl)thiourea
CID 11145179
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(5-methylpyrazol-1-yl)propyl]benzamide
CID 19327860
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 19293753
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(1,3-dimethylpyrazol-4-yl)benzamide
CID 19346186
1-[[4-chloro-3-(diethylsulfamoyl)benzoyl]amino]-3-(2-phenylethyl)thiourea
CID 26838157
1-[[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]amino]-3-propylthiourea
CID 8626706
1-(2-phenylethyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
CID 4562245

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-(2-phenylethyl)thiourea (CID 4865388) is 1-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-(2-phenylethyl)thiourea is Cc1nn(Cc2ccc(C(=O)NNC(=S)NCCc3ccccc3)cc2)c(C)c1Br.
What is the InChIKey of 1-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-(2-phenylethyl)thiourea?
The InChIKey is RHONEJWNVNHEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5OS/c1-15-20(23)16(2)28(27-15)14-18-8-10-19(11-9-18)21(29)25-26-22(30)24-13-12-17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3,(H,25,29)(H2,24,26,30).
What are the key properties of 1-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-(2-phenylethyl)thiourea?
1-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-(2-phenylethyl)thiourea has a molecular weight of 486.44 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 4865388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).