[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]thiourea

C12H9Cl2N3OS — CID 5342491

IUPAC[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C12H9Cl2N3OS/c13-9-3-1-7(5-10(9)14)11-4-2-8(18-11)6-16-17-12(15)19/h1-6H,(H3,15,17,19)/b16-6+
InChIKeyXPPSSQLRMZVJFH-OMCISZLKSA-N
MW314.20 g/mol
LogP3.42
Rot. Bonds3

About [(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]thiourea

[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]thiourea (PubChem CID 5342491) has the molecular formula C12H9Cl2N3OS and a molecular weight of 314.20 g/mol. Its IUPAC name is [(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]thiourea
PubChem CID5342491
Molecular FormulaC12H9Cl2N3OS
Molecular Weight314.20 g/mol
Exact Mass312.98
IUPAC Name[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C12H9Cl2N3OS/c13-9-3-1-7(5-10(9)14)11-4-2-8(18-11)6-16-17-12(15)19/h1-6H,(H3,15,17,19)/b16-6+
InChIKeyXPPSSQLRMZVJFH-OMCISZLKSA-N
XLogP3.42
TPSA63.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.42
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-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]thiourea?
The IUPAC name of [(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]thiourea (CID 5342491) is [(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]thiourea is NC(=S)N/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of [(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]thiourea?
The InChIKey is XPPSSQLRMZVJFH-OMCISZLKSA-N. The full InChI is InChI=1S/C12H9Cl2N3OS/c13-9-3-1-7(5-10(9)14)11-4-2-8(18-11)6-16-17-12(15)19/h1-6H,(H3,15,17,19)/b16-6+.
What are the key properties of [(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]thiourea?
[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]thiourea has a molecular weight of 314.20 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 5342491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).