1-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-(2-methoxy-5-methylphenyl)thiourea

C14H16BrN5O2S — CID 2210439

IUPAC1-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-(2-methoxy-5-methylphenyl)thiourea
SMILESCOc1ccc(C)cc1NC(=S)NNC(=O)c1c(Br)cnn1C
InChIInChI=1S/C14H16BrN5O2S/c1-8-4-5-11(22-3)10(6-8)17-14(23)19-18-13(21)12-9(15)7-16-20(12)2/h4-7H,1-3H3,(H,18,21)(H2,17,19,23)
InChIKeySNWMANMTUVGILJ-UHFFFAOYSA-N
MW398.29 g/mol
LogP2.13
Rot. Bonds3

About 1-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-(2-methoxy-5-methylphenyl)thiourea

1-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-(2-methoxy-5-methylphenyl)thiourea (PubChem CID 2210439) has the molecular formula C14H16BrN5O2S and a molecular weight of 398.29 g/mol. Its IUPAC name is 1-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-(2-methoxy-5-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-(2-methoxy-5-methylphenyl)thiourea
PubChem CID2210439
Molecular FormulaC14H16BrN5O2S
Molecular Weight398.29 g/mol
Exact Mass397.02
IUPAC Name1-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-(2-methoxy-5-methylphenyl)thiourea
SMILESCOc1ccc(C)cc1NC(=S)NNC(=O)c1c(Br)cnn1C
InChIInChI=1S/C14H16BrN5O2S/c1-8-4-5-11(22-3)10(6-8)17-14(23)19-18-13(21)12-9(15)7-16-20(12)2/h4-7H,1-3H3,(H,18,21)(H2,17,19,23)
InChIKeySNWMANMTUVGILJ-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-methylpyrazole-5-carbonyl)amino]-3-(2-methoxy-5-methylphenyl)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-methylpyrazole-5-carbonyl)amino]-3-(2-methoxy-5-methylphenyl)thiourea?
The IUPAC name of 1-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-(2-methoxy-5-methylphenyl)thiourea (CID 2210439) is 1-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-(2-methoxy-5-methylphenyl)thiourea.
What is the SMILES notation for 1-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-(2-methoxy-5-methylphenyl)thiourea?
The canonical SMILES for 1-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-(2-methoxy-5-methylphenyl)thiourea is COc1ccc(C)cc1NC(=S)NNC(=O)c1c(Br)cnn1C.
What is the InChIKey of 1-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-(2-methoxy-5-methylphenyl)thiourea?
The InChIKey is SNWMANMTUVGILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5O2S/c1-8-4-5-11(22-3)10(6-8)17-14(23)19-18-13(21)12-9(15)7-16-20(12)2/h4-7H,1-3H3,(H,18,21)(H2,17,19,23).
What are the key properties of 1-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-(2-methoxy-5-methylphenyl)thiourea?
1-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-(2-methoxy-5-methylphenyl)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-methylpyrazole-5-carbonyl)amino]-3-(2-methoxy-5-methylphenyl)thiourea is sourced from PubChem (CID 2210439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).