[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]thiourea

C12H10BrN3OS — CID 6870109

IUPAC[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C12H10BrN3OS/c13-9-3-1-8(2-4-9)11-6-5-10(17-11)7-15-16-12(14)18/h1-7H,(H3,14,16,18)/b15-7+
InChIKeyZCUMFDMDQURMSL-VIZOYTHASA-N
MW324.20 g/mol
LogP2.88
Rot. Bonds3

About [(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]thiourea

[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]thiourea (PubChem CID 6870109) has the molecular formula C12H10BrN3OS and a molecular weight of 324.20 g/mol. Its IUPAC name is [(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]thiourea
PubChem CID6870109
Molecular FormulaC12H10BrN3OS
Molecular Weight324.20 g/mol
Exact Mass322.97
IUPAC Name[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C12H10BrN3OS/c13-9-3-1-8(2-4-9)11-6-5-10(17-11)7-15-16-12(14)18/h1-7H,(H3,14,16,18)/b15-7+
InChIKeyZCUMFDMDQURMSL-VIZOYTHASA-N
XLogP2.88
TPSA63.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 52.88
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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]thiourea?
The IUPAC name of [(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]thiourea (CID 6870109) is [(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]thiourea is NC(=S)N/N=C/c1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of [(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]thiourea?
The InChIKey is ZCUMFDMDQURMSL-VIZOYTHASA-N. The full InChI is InChI=1S/C12H10BrN3OS/c13-9-3-1-8(2-4-9)11-6-5-10(17-11)7-15-16-12(14)18/h1-7H,(H3,14,16,18)/b15-7+.
What are the key properties of [(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]thiourea?
[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]thiourea has a molecular weight of 324.20 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 6870109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).