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

C12H10ClN3OS — CID 21235204

IUPAC[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C12H10ClN3OS/c13-10-4-2-1-3-9(10)11-6-5-8(17-11)7-15-16-12(14)18/h1-7H,(H3,14,16,18)/b15-7+
InChIKeyOUUIXNBOFUOZHV-VIZOYTHASA-N
MW279.75 g/mol
LogP2.77
Rot. Bonds3

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

[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]thiourea (PubChem CID 21235204) has the molecular formula C12H10ClN3OS and a molecular weight of 279.75 g/mol. Its IUPAC name is [(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]thiourea
PubChem CID21235204
Molecular FormulaC12H10ClN3OS
Molecular Weight279.75 g/mol
Exact Mass279.02
IUPAC Name[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C12H10ClN3OS/c13-10-4-2-1-3-9(10)11-6-5-8(17-11)7-15-16-12(14)18/h1-7H,(H3,14,16,18)/b15-7+
InChIKeyOUUIXNBOFUOZHV-VIZOYTHASA-N
XLogP2.77
TPSA63.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 52.77
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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Related Compounds

[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]urea
CID 5412189
1-[[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
CID 1101255
1-[[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-(2-hydroxyethyl)thiourea
CID 154432661
methyl N-[[5-(2-chlorophenyl)furan-2-yl]methylideneamino]carbamate
CID 740775
N-[[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 947493
[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]thiourea
CID 841815
[(E)-(5-chlorofuran-2-yl)methylideneamino]thiourea
CID 60723528
N-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4-hydroxybenzamide
CID 5409337
[(Z)-[5-(4-methylphenyl)furan-2-yl]methylideneamino]thiourea
CID 5419039
methyl 2-[5-[(Z)-(carbamothioylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate
CID 5427183
N-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]benzenesulfonamide
CID 5431725
N-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide
CID 5433274

Frequently Asked Questions

What is the IUPAC name of [(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]thiourea?
The IUPAC name of [(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]thiourea (CID 21235204) is [(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]thiourea is NC(=S)N/N=C/c1ccc(-c2ccccc2Cl)o1.
What is the InChIKey of [(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]thiourea?
The InChIKey is OUUIXNBOFUOZHV-VIZOYTHASA-N. The full InChI is InChI=1S/C12H10ClN3OS/c13-10-4-2-1-3-9(10)11-6-5-8(17-11)7-15-16-12(14)18/h1-7H,(H3,14,16,18)/b15-7+.
What are the key properties of [(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]thiourea?
[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]thiourea has a molecular weight of 279.75 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 21235204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).