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

C12H10ClN3OS — CID 841815

IUPAC[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C12H10ClN3OS/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)
InChIKeyOYEQJQNRMFKNDG-UHFFFAOYSA-N
MW279.75 g/mol
LogP2.77
Rot. Bonds3

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

[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]thiourea (PubChem CID 841815) has the molecular formula C12H10ClN3OS and a molecular weight of 279.75 g/mol. Its IUPAC name is [[5-(4-chlorophenyl)furan-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]thiourea
PubChem CID841815
Molecular FormulaC12H10ClN3OS
Molecular Weight279.75 g/mol
Exact Mass279.02
IUPAC Name[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C12H10ClN3OS/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)
InChIKeyOYEQJQNRMFKNDG-UHFFFAOYSA-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-(4-methylphenyl)furan-2-yl]methylideneamino]thiourea
CID 5419039
1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-methylthiourea
CID 74279058
1-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-ethylthiourea
CID 94829795
[(E)-(5-chlorofuran-2-yl)methylideneamino]thiourea
CID 60723528
[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]thiourea
CID 21235204
[[5-(1,3-benzodioxol-5-yl)furan-2-yl]methylideneamino]thiourea
CID 76572375
4-amino-N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]benzamide
CID 18283704
ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 57360938
1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1-methylthiourea
CID 87674944
N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-methylbenzamide
CID 6872153
[(E)-[5-(3-fluoro-5-methylphenyl)furan-2-yl]methylideneamino]thiourea
CID 142921367
2-(4-chloroanilino)-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]acetamide
CID 126371391

Frequently Asked Questions

What is the IUPAC name of [[5-(4-chlorophenyl)furan-2-yl]methylideneamino]thiourea?
The IUPAC name of [[5-(4-chlorophenyl)furan-2-yl]methylideneamino]thiourea (CID 841815) is [[5-(4-chlorophenyl)furan-2-yl]methylideneamino]thiourea.
What is the SMILES notation for [[5-(4-chlorophenyl)furan-2-yl]methylideneamino]thiourea?
The canonical SMILES for [[5-(4-chlorophenyl)furan-2-yl]methylideneamino]thiourea is NC(=S)NN=Cc1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of [[5-(4-chlorophenyl)furan-2-yl]methylideneamino]thiourea?
The InChIKey is OYEQJQNRMFKNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3OS/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).
What are the key properties of [[5-(4-chlorophenyl)furan-2-yl]methylideneamino]thiourea?
[[5-(4-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 [[5-(4-chlorophenyl)furan-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 841815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).