1-(4-bromophenyl)-3-[(E)-1-(4-nitrophenyl)ethylideneamino]thiourea

C15H13BrN4O2S — CID 46885355

IUPAC1-(4-bromophenyl)-3-[(E)-1-(4-nitrophenyl)ethylideneamino]thiourea
SMILESC/C(=N\NC(=S)Nc1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13BrN4O2S/c1-10(11-2-8-14(9-3-11)20(21)22)18-19-15(23)17-13-6-4-12(16)5-7-13/h2-9H,1H3,(H2,17,19,23)/b18-10+
InChIKeyHPRDCGFMQQXNPH-VCHYOVAHSA-N
MW393.27 g/mol
LogP4.07
Rot. Bonds4

About 1-(4-bromophenyl)-3-[(E)-1-(4-nitrophenyl)ethylideneamino]thiourea

1-(4-bromophenyl)-3-[(E)-1-(4-nitrophenyl)ethylideneamino]thiourea (PubChem CID 46885355) has the molecular formula C15H13BrN4O2S and a molecular weight of 393.27 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(E)-1-(4-nitrophenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(E)-1-(4-nitrophenyl)ethylideneamino]thiourea
PubChem CID46885355
Molecular FormulaC15H13BrN4O2S
Molecular Weight393.27 g/mol
Exact Mass391.99
IUPAC Name1-(4-bromophenyl)-3-[(E)-1-(4-nitrophenyl)ethylideneamino]thiourea
SMILESC/C(=N\NC(=S)Nc1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13BrN4O2S/c1-10(11-2-8-14(9-3-11)20(21)22)18-19-15(23)17-13-6-4-12(16)5-7-13/h2-9H,1H3,(H2,17,19,23)/b18-10+
InChIKeyHPRDCGFMQQXNPH-VCHYOVAHSA-N
XLogP4.07
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(E)-1-(4-nitrophenyl)ethylideneamino]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[(E)-1-(4-nitrophenyl)ethylideneamino]thiourea (CID 46885355) is 1-(4-bromophenyl)-3-[(E)-1-(4-nitrophenyl)ethylideneamino]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(E)-1-(4-nitrophenyl)ethylideneamino]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[(E)-1-(4-nitrophenyl)ethylideneamino]thiourea is C/C(=N\NC(=S)Nc1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[(E)-1-(4-nitrophenyl)ethylideneamino]thiourea?
The InChIKey is HPRDCGFMQQXNPH-VCHYOVAHSA-N. The full InChI is InChI=1S/C15H13BrN4O2S/c1-10(11-2-8-14(9-3-11)20(21)22)18-19-15(23)17-13-6-4-12(16)5-7-13/h2-9H,1H3,(H2,17,19,23)/b18-10+.
What are the key properties of 1-(4-bromophenyl)-3-[(E)-1-(4-nitrophenyl)ethylideneamino]thiourea?
1-(4-bromophenyl)-3-[(E)-1-(4-nitrophenyl)ethylideneamino]thiourea has a molecular weight of 393.27 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(E)-1-(4-nitrophenyl)ethylideneamino]thiourea is sourced from PubChem (CID 46885355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).