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

C14H16BrN5O2S — CID 1229795

IUPAC1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NNC(=O)c1nn(C)c(C)c1Br
InChIInChI=1S/C14H16BrN5O2S/c1-8-11(15)12(19-20(8)2)13(21)17-18-14(23)16-9-6-4-5-7-10(9)22-3/h4-7H,1-3H3,(H,17,21)(H2,16,18,23)
InChIKeyXHYINSRRAIQRCU-UHFFFAOYSA-N
MW398.29 g/mol
LogP2.13
Rot. Bonds3

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

1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(2-methoxyphenyl)thiourea (PubChem CID 1229795) has the molecular formula C14H16BrN5O2S and a molecular weight of 398.29 g/mol. Its IUPAC name is 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(2-methoxyphenyl)thiourea
PubChem CID1229795
Molecular FormulaC14H16BrN5O2S
Molecular Weight398.29 g/mol
Exact Mass397.02
IUPAC Name1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NNC(=O)c1nn(C)c(C)c1Br
InChIInChI=1S/C14H16BrN5O2S/c1-8-11(15)12(19-20(8)2)13(21)17-18-14(23)16-9-6-4-5-7-10(9)22-3/h4-7H,1-3H3,(H,17,21)(H2,16,18,23)
InChIKeyXHYINSRRAIQRCU-UHFFFAOYSA-N
XLogP2.13
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(2-methoxyphenyl)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-[(2-chlorobenzoyl)amino]-3-(2-methoxyphenyl)thiourea
CID 2796729
N-(2-methoxyphenyl)-1-methylindazole-3-carboxamide
CID 110859879
1-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]-3-(2-methoxyphenyl)thiourea
CID 2328625
1-(2,3-dimethylphenyl)-3-[(2-methoxybenzoyl)amino]thiourea
CID 7923403
3-bromo-4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1139228
3-bromo-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1018499
N-(2-methoxyphenyl)-4,7-dimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxamide
CID 66499445
2-bromo-N-(2-methoxyphenyl)benzamide
CID 676344
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2087488
1-[(2-methoxyphenyl)carbamothioylamino]-3-(4-phenyl-1,3-thiazol-2-yl)urea
CID 46192880
1-(2-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiourea
CID 18871810
1-(2,3-dimethylphenyl)-3-[[2-(2-methoxyanilino)acetyl]amino]thiourea
CID 8617902

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(2-methoxyphenyl)thiourea (CID 1229795) is 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)NNC(=O)c1nn(C)c(C)c1Br.
What is the InChIKey of 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(2-methoxyphenyl)thiourea?
The InChIKey is XHYINSRRAIQRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5O2S/c1-8-11(15)12(19-20(8)2)13(21)17-18-14(23)16-9-6-4-5-7-10(9)22-3/h4-7H,1-3H3,(H,17,21)(H2,16,18,23).
What are the key properties of 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(2-methoxyphenyl)thiourea?
1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(2-methoxyphenyl)thiourea has a molecular weight of 398.29 g/mol, XLogP of 2.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 1229795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).