1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiourea

C9H9BrFN3OS — CID 167421120

IUPAC1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C9H9BrFN3OS/c1-12-9(16)14-13-8(15)6-4-5(11)2-3-7(6)10/h2-4H,1H3,(H,13,15)(H2,12,14,16)
InChIKeyTWYZWDXGWSFSNB-UHFFFAOYSA-N
MW306.16 g/mol
LogP1.33
Rot. Bonds1

About 1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiourea

1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiourea (PubChem CID 167421120) has the molecular formula C9H9BrFN3OS and a molecular weight of 306.16 g/mol. Its IUPAC name is 1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiourea
PubChem CID167421120
Molecular FormulaC9H9BrFN3OS
Molecular Weight306.16 g/mol
Exact Mass304.96
IUPAC Name1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C9H9BrFN3OS/c1-12-9(16)14-13-8(15)6-4-5(11)2-3-7(6)10/h2-4H,1H3,(H,13,15)(H2,12,14,16)
InChIKeyTWYZWDXGWSFSNB-UHFFFAOYSA-N
XLogP1.33
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiourea 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-[(2-bromo-5-chlorobenzoyl)amino]-3-methylthiourea
CID 165411080
1-[(2-bromo-5-fluorobenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea
CID 9328339
2-bromo-5-fluoro-N',N'-dimethylbenzohydrazide
CID 9180913
2-bromo-5-fluoro-N'-[(2R)-2-(4-fluorophenoxy)propanoyl]benzohydrazide
CID 9160446
1-(2-bromo-5-fluorophenyl)ethanone
CID 22736080
1-[(6-fluoro-4-oxo-1H-quinoline-2-carbonyl)amino]-3-methylthiourea
CID 71517101
2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-5-methylbenzamide
CID 82683771
2-bromo-5-fluoro-N'-[2-(4-methylphenyl)sulfanylacetyl]benzohydrazide
CID 9157672
2-[(2-bromo-5-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 61262982
1-[(2-bromo-4-fluorobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9271852
1-[(2-bromo-4-fluorobenzoyl)amino]-3-(4-chlorophenyl)thiourea
CID 9278661
2-bromo-5-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 14002103

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiourea?
The IUPAC name of 1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiourea (CID 167421120) is 1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiourea.
What is the SMILES notation for 1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiourea?
The canonical SMILES for 1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiourea is CNC(=S)NNC(=O)c1cc(F)ccc1Br.
What is the InChIKey of 1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiourea?
The InChIKey is TWYZWDXGWSFSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFN3OS/c1-12-9(16)14-13-8(15)6-4-5(11)2-3-7(6)10/h2-4H,1H3,(H,13,15)(H2,12,14,16).
What are the key properties of 1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiourea?
1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiourea has a molecular weight of 306.16 g/mol, XLogP of 1.33, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiourea is sourced from PubChem (CID 167421120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).