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

C12H9Cl2N3OS — CID 870477

IUPAC[[5-(3,5-dichlorophenyl)furan-2-yl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(-c2cc(Cl)cc(Cl)c2)o1
InChIInChI=1S/C12H9Cl2N3OS/c13-8-3-7(4-9(14)5-8)11-2-1-10(18-11)6-16-17-12(15)19/h1-6H,(H3,15,17,19)
InChIKeyKWPFCUBSHONXMQ-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.42
Rot. Bonds3

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

[[5-(3,5-dichlorophenyl)furan-2-yl]methylideneamino]thiourea (PubChem CID 870477) has the molecular formula C12H9Cl2N3OS and a molecular weight of 314.20 g/mol. Its IUPAC name is [[5-(3,5-dichlorophenyl)furan-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[5-(3,5-dichlorophenyl)furan-2-yl]methylideneamino]thiourea
PubChem CID870477
Molecular FormulaC12H9Cl2N3OS
Molecular Weight314.20 g/mol
Exact Mass312.98
IUPAC Name[[5-(3,5-dichlorophenyl)furan-2-yl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(-c2cc(Cl)cc(Cl)c2)o1
InChIInChI=1S/C12H9Cl2N3OS/c13-8-3-7(4-9(14)5-8)11-2-1-10(18-11)6-16-17-12(15)19/h1-6H,(H3,15,17,19)
InChIKeyKWPFCUBSHONXMQ-UHFFFAOYSA-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 [[5-(3,5-dichlorophenyl)furan-2-yl]methylideneamino]thiourea?
The IUPAC name of [[5-(3,5-dichlorophenyl)furan-2-yl]methylideneamino]thiourea (CID 870477) is [[5-(3,5-dichlorophenyl)furan-2-yl]methylideneamino]thiourea.
What is the SMILES notation for [[5-(3,5-dichlorophenyl)furan-2-yl]methylideneamino]thiourea?
The canonical SMILES for [[5-(3,5-dichlorophenyl)furan-2-yl]methylideneamino]thiourea is NC(=S)NN=Cc1ccc(-c2cc(Cl)cc(Cl)c2)o1.
What is the InChIKey of [[5-(3,5-dichlorophenyl)furan-2-yl]methylideneamino]thiourea?
The InChIKey is KWPFCUBSHONXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3OS/c13-8-3-7(4-9(14)5-8)11-2-1-10(18-11)6-16-17-12(15)19/h1-6H,(H3,15,17,19).
What are the key properties of [[5-(3,5-dichlorophenyl)furan-2-yl]methylideneamino]thiourea?
[[5-(3,5-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 [[5-(3,5-dichlorophenyl)furan-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 870477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).