1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-phenylthiourea

C15H14BrN3OS — CID 5150962

IUPAC1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-phenylthiourea
SMILESCOc1ccc(Br)cc1C=NNC(=S)Nc1ccccc1
InChIInChI=1S/C15H14BrN3OS/c1-20-14-8-7-12(16)9-11(14)10-17-19-15(21)18-13-5-3-2-4-6-13/h2-10H,1H3,(H2,18,19,21)
InChIKeyTXOQLLOOXSHJEY-UHFFFAOYSA-N
MW364.27 g/mol
LogP3.78
Rot. Bonds4

About 1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-phenylthiourea

1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-phenylthiourea (PubChem CID 5150962) has the molecular formula C15H14BrN3OS and a molecular weight of 364.27 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-phenylthiourea
PubChem CID5150962
Molecular FormulaC15H14BrN3OS
Molecular Weight364.27 g/mol
Exact Mass363.00
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-phenylthiourea
SMILESCOc1ccc(Br)cc1C=NNC(=S)Nc1ccccc1
InChIInChI=1S/C15H14BrN3OS/c1-20-14-8-7-12(16)9-11(14)10-17-19-15(21)18-13-5-3-2-4-6-13/h2-10H,1H3,(H2,18,19,21)
InChIKeyTXOQLLOOXSHJEY-UHFFFAOYSA-N
XLogP3.78
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-phenylthiourea 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-anilino-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 2824721
[4-bromo-2-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 3300833
N'-[(5-bromo-2-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 3863592
1-(4-bromophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea
CID 137250213
1-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 5331566
1-[(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 4592343
1-[(4-bromophenyl)methylideneamino]-3-phenylthiourea
CID 909294
1-[(E)-(3-hydroxy-2-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 10747561
2-anilino-N-[(5-bromo-2-methoxyphenyl)methylideneamino]butanamide
CID 3535801
1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-phenoxyphenyl)thiourea
CID 162667887
1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 135441799
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-phenylbenzamide
CID 5066879

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-phenylthiourea (CID 5150962) is 1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-phenylthiourea is COc1ccc(Br)cc1C=NNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-phenylthiourea?
The InChIKey is TXOQLLOOXSHJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3OS/c1-20-14-8-7-12(16)9-11(14)10-17-19-15(21)18-13-5-3-2-4-6-13/h2-10H,1H3,(H2,18,19,21).
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-phenylthiourea?
1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-phenylthiourea has a molecular weight of 364.27 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 5150962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).