3-bromo-4-methoxy-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]benzamide

C14H14BrN5O3S — CID 4502341

IUPAC3-bromo-4-methoxy-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)NNC(=O)c2cc(C)[nH]n2)cc1Br
InChIInChI=1S/C14H14BrN5O3S/c1-7-5-10(18-17-7)13(22)19-20-14(24)16-12(21)8-3-4-11(23-2)9(15)6-8/h3-6H,1-2H3,(H,17,18)(H,19,22)(H2,16,20,21,24)
InChIKeyRKFOXMRZUKKRJB-UHFFFAOYSA-N
MW412.27 g/mol
LogP1.44
Rot. Bonds3

About 3-bromo-4-methoxy-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]benzamide

3-bromo-4-methoxy-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]benzamide (PubChem CID 4502341) has the molecular formula C14H14BrN5O3S and a molecular weight of 412.27 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]benzamide
PubChem CID4502341
Molecular FormulaC14H14BrN5O3S
Molecular Weight412.27 g/mol
Exact Mass411.00
IUPAC Name3-bromo-4-methoxy-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)NNC(=O)c2cc(C)[nH]n2)cc1Br
InChIInChI=1S/C14H14BrN5O3S/c1-7-5-10(18-17-7)13(22)19-20-14(24)16-12(21)8-3-4-11(23-2)9(15)6-8/h3-6H,1-2H3,(H,17,18)(H,19,22)(H2,16,20,21,24)
InChIKeyRKFOXMRZUKKRJB-UHFFFAOYSA-N
XLogP1.44
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-bromo-4-methoxy-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]benzamide 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

2-(2-bromo-4-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide
CID 4504420
3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343187
3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4501966
3-bromo-N-(ethylcarbamothioyl)-4-methoxybenzamide
CID 4947770
3-bromo-4-methoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 3258660
3-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356066
3-bromo-4-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17343184
3-bromo-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-4-methoxybenzamide
CID 4502347
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]cyclohexanecarboxamide
CID 4507762
2-(2,4-dibromo-6-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide
CID 4510147
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951077
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
CID 3477652

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-methoxy-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]benzamide (CID 4502341) is 3-bromo-4-methoxy-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)NNC(=O)c2cc(C)[nH]n2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]benzamide?
The InChIKey is RKFOXMRZUKKRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5O3S/c1-7-5-10(18-17-7)13(22)19-20-14(24)16-12(21)8-3-4-11(23-2)9(15)6-8/h3-6H,1-2H3,(H,17,18)(H,19,22)(H2,16,20,21,24).
What are the key properties of 3-bromo-4-methoxy-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]benzamide?
3-bromo-4-methoxy-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]benzamide has a molecular weight of 412.27 g/mol, XLogP of 1.44, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4502341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).