1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(2,4-difluorophenyl)thiourea

C13H12BrF2N5OS — CID 2205454

IUPAC1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(2,4-difluorophenyl)thiourea
SMILESCc1nn(C)c(C(=O)NNC(=S)Nc2ccc(F)cc2F)c1Br
InChIInChI=1S/C13H12BrF2N5OS/c1-6-10(14)11(21(2)20-6)12(22)18-19-13(23)17-9-4-3-7(15)5-8(9)16/h3-5H,1-2H3,(H,18,22)(H2,17,19,23)
InChIKeyPNQAOHZSGOTDGT-UHFFFAOYSA-N
MW404.24 g/mol
LogP2.40
Rot. Bonds2

About 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(2,4-difluorophenyl)thiourea

1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(2,4-difluorophenyl)thiourea (PubChem CID 2205454) has the molecular formula C13H12BrF2N5OS and a molecular weight of 404.24 g/mol. Its IUPAC name is 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(2,4-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(2,4-difluorophenyl)thiourea
PubChem CID2205454
Molecular FormulaC13H12BrF2N5OS
Molecular Weight404.24 g/mol
Exact Mass402.99
IUPAC Name1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(2,4-difluorophenyl)thiourea
SMILESCc1nn(C)c(C(=O)NNC(=S)Nc2ccc(F)cc2F)c1Br
InChIInChI=1S/C13H12BrF2N5OS/c1-6-10(14)11(21(2)20-6)12(22)18-19-13(23)17-9-4-3-7(15)5-8(9)16/h3-5H,1-2H3,(H,18,22)(H2,17,19,23)
InChIKeyPNQAOHZSGOTDGT-UHFFFAOYSA-N
XLogP2.40
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.24
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_C(9)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(2,4-difluorophenyl)thiourea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(2,4-difluorophenyl)thiourea?
The IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(2,4-difluorophenyl)thiourea (CID 2205454) is 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(2,4-difluorophenyl)thiourea.
What is the SMILES notation for 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(2,4-difluorophenyl)thiourea?
The canonical SMILES for 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(2,4-difluorophenyl)thiourea is Cc1nn(C)c(C(=O)NNC(=S)Nc2ccc(F)cc2F)c1Br.
What is the InChIKey of 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(2,4-difluorophenyl)thiourea?
The InChIKey is PNQAOHZSGOTDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2N5OS/c1-6-10(14)11(21(2)20-6)12(22)18-19-13(23)17-9-4-3-7(15)5-8(9)16/h3-5H,1-2H3,(H,18,22)(H2,17,19,23).
What are the key properties of 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(2,4-difluorophenyl)thiourea?
1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(2,4-difluorophenyl)thiourea has a molecular weight of 404.24 g/mol, XLogP of 2.40, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(2,4-difluorophenyl)thiourea is sourced from PubChem (CID 2205454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).