1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea

C17H24Br2N4O3S — CID 162667099

IUPAC1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCOc1cc(/C=N/NC(=S)NCCCN2CCOCC2)c(Br)c(Br)c1OC
InChIInChI=1S/C17H24Br2N4O3S/c1-24-13-10-12(14(18)15(19)16(13)25-2)11-21-22-17(27)20-4-3-5-23-6-8-26-9-7-23/h10-11H,3-9H2,1-2H3,(H2,20,22,27)/b21-11+
InChIKeyHTLQCKDZZPPMBP-SRZZPIQSSA-N
MW524.28 g/mol
LogP2.75
Rot. Bonds8

About 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea

1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 162667099) has the molecular formula C17H24Br2N4O3S and a molecular weight of 524.28 g/mol. Its IUPAC name is 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID162667099
Molecular FormulaC17H24Br2N4O3S
Molecular Weight524.28 g/mol
Exact Mass521.99
IUPAC Name1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCOc1cc(/C=N/NC(=S)NCCCN2CCOCC2)c(Br)c(Br)c1OC
InChIInChI=1S/C17H24Br2N4O3S/c1-24-13-10-12(14(18)15(19)16(13)25-2)11-21-22-17(27)20-4-3-5-23-6-8-26-9-7-23/h10-11H,3-9H2,1-2H3,(H2,20,22,27)/b21-11+
InChIKeyHTLQCKDZZPPMBP-SRZZPIQSSA-N
XLogP2.75
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.28
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)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-(3-morpholin-4-ylpropyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 9411247
1-(2-morpholin-4-ylethyl)-3-[(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 2369734
1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411675
1-[(E)-(3-methoxy-2-propoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508432
1-[(E)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508502
[2-methoxy-4-[(Z)-(3-morpholin-4-ylpropylcarbamothioylhydrazinylidene)methyl]phenyl] cyclopropanecarboxylate
CID 9411660
N'-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-N-(3-morpholin-4-ylpropyl)oxamide
CID 126261566
N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 135905102
1-(3-morpholin-4-ylpropyl)-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 9411411
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411568
1-[(Z)-(3,4-dichlorophenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411374
1-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411591

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea (CID 162667099) is 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea is COc1cc(/C=N/NC(=S)NCCCN2CCOCC2)c(Br)c(Br)c1OC.
What is the InChIKey of 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is HTLQCKDZZPPMBP-SRZZPIQSSA-N. The full InChI is InChI=1S/C17H24Br2N4O3S/c1-24-13-10-12(14(18)15(19)16(13)25-2)11-21-22-17(27)20-4-3-5-23-6-8-26-9-7-23/h10-11H,3-9H2,1-2H3,(H2,20,22,27)/b21-11+.
What are the key properties of 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea?
1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 524.28 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 162667099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).