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

C9H10BrN3S — CID 10468445

IUPAC[(E)-1-(3-bromophenyl)ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1cccc(Br)c1
InChIInChI=1S/C9H10BrN3S/c1-6(12-13-9(11)14)7-3-2-4-8(10)5-7/h2-5H,1H3,(H3,11,13,14)/b12-6+
InChIKeyWJQYKRIBWNZUHM-WUXMJOGZSA-N
MW272.17 g/mol
LogP2.01
Rot. Bonds2

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

[(E)-1-(3-bromophenyl)ethylideneamino]thiourea (PubChem CID 10468445) has the molecular formula C9H10BrN3S and a molecular weight of 272.17 g/mol. Its IUPAC name is [(E)-1-(3-bromophenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-(3-bromophenyl)ethylideneamino]thiourea
PubChem CID10468445
Molecular FormulaC9H10BrN3S
Molecular Weight272.17 g/mol
Exact Mass270.98
IUPAC Name[(E)-1-(3-bromophenyl)ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1cccc(Br)c1
InChIInChI=1S/C9H10BrN3S/c1-6(12-13-9(11)14)7-3-2-4-8(10)5-7/h2-5H,1H3,(H3,11,13,14)/b12-6+
InChIKeyWJQYKRIBWNZUHM-WUXMJOGZSA-N
XLogP2.01
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-(3-bromophenyl)ethylideneamino]thiourea?
The IUPAC name of [(E)-1-(3-bromophenyl)ethylideneamino]thiourea (CID 10468445) is [(E)-1-(3-bromophenyl)ethylideneamino]thiourea.
What is the SMILES notation for [(E)-1-(3-bromophenyl)ethylideneamino]thiourea?
The canonical SMILES for [(E)-1-(3-bromophenyl)ethylideneamino]thiourea is C/C(=N\NC(N)=S)c1cccc(Br)c1.
What is the InChIKey of [(E)-1-(3-bromophenyl)ethylideneamino]thiourea?
The InChIKey is WJQYKRIBWNZUHM-WUXMJOGZSA-N. The full InChI is InChI=1S/C9H10BrN3S/c1-6(12-13-9(11)14)7-3-2-4-8(10)5-7/h2-5H,1H3,(H3,11,13,14)/b12-6+.
What are the key properties of [(E)-1-(3-bromophenyl)ethylideneamino]thiourea?
[(E)-1-(3-bromophenyl)ethylideneamino]thiourea has a molecular weight of 272.17 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(3-bromophenyl)ethylideneamino]thiourea is sourced from PubChem (CID 10468445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).