[(E)-[5-(3-fluoro-5-methylphenyl)furan-2-yl]methylideneamino]thiourea

C13H12FN3OS — CID 142921367

IUPAC[(E)-[5-(3-fluoro-5-methylphenyl)furan-2-yl]methylideneamino]thiourea
SMILESCc1cc(F)cc(-c2ccc(/C=N/NC(N)=S)o2)c1
InChIInChI=1S/C13H12FN3OS/c1-8-4-9(6-10(14)5-8)12-3-2-11(18-12)7-16-17-13(15)19/h2-7H,1H3,(H3,15,17,19)/b16-7+
InChIKeyYYTXPHLVKBXPPB-FRKPEAEDSA-N
MW277.32 g/mol
LogP2.56
Rot. Bonds3

About [(E)-[5-(3-fluoro-5-methylphenyl)furan-2-yl]methylideneamino]thiourea

[(E)-[5-(3-fluoro-5-methylphenyl)furan-2-yl]methylideneamino]thiourea (PubChem CID 142921367) has the molecular formula C13H12FN3OS and a molecular weight of 277.32 g/mol. Its IUPAC name is [(E)-[5-(3-fluoro-5-methylphenyl)furan-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[5-(3-fluoro-5-methylphenyl)furan-2-yl]methylideneamino]thiourea
PubChem CID142921367
Molecular FormulaC13H12FN3OS
Molecular Weight277.32 g/mol
Exact Mass277.07
IUPAC Name[(E)-[5-(3-fluoro-5-methylphenyl)furan-2-yl]methylideneamino]thiourea
SMILESCc1cc(F)cc(-c2ccc(/C=N/NC(N)=S)o2)c1
InChIInChI=1S/C13H12FN3OS/c1-8-4-9(6-10(14)5-8)12-3-2-11(18-12)7-16-17-13(15)19/h2-7H,1H3,(H3,15,17,19)/b16-7+
InChIKeyYYTXPHLVKBXPPB-FRKPEAEDSA-N
XLogP2.56
TPSA63.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.56
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
[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]thiourea
CID 841815
[(5-methylfuran-2-yl)methylideneamino]thiourea
CID 711000
[[5-(1,3-benzodioxol-5-yl)furan-2-yl]methylideneamino]thiourea
CID 76572375
ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 57360938
[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 691890
[(E)-(5-chlorofuran-2-yl)methylideneamino]thiourea
CID 60723528
[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]thiourea
CID 21235204
[[5-[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]furan-2-yl]methylideneamino]thiourea
CID 76572035
1-(4-methylphenyl)-3-[(5-phenylfuran-2-yl)methylideneamino]thiourea
CID 4046043
[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea
CID 2804039
methyl 2-[5-[(Z)-(carbamothioylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate
CID 5427183

Frequently Asked Questions

What is the IUPAC name of [(E)-[5-(3-fluoro-5-methylphenyl)furan-2-yl]methylideneamino]thiourea?
The IUPAC name of [(E)-[5-(3-fluoro-5-methylphenyl)furan-2-yl]methylideneamino]thiourea (CID 142921367) is [(E)-[5-(3-fluoro-5-methylphenyl)furan-2-yl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[5-(3-fluoro-5-methylphenyl)furan-2-yl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[5-(3-fluoro-5-methylphenyl)furan-2-yl]methylideneamino]thiourea is Cc1cc(F)cc(-c2ccc(/C=N/NC(N)=S)o2)c1.
What is the InChIKey of [(E)-[5-(3-fluoro-5-methylphenyl)furan-2-yl]methylideneamino]thiourea?
The InChIKey is YYTXPHLVKBXPPB-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H12FN3OS/c1-8-4-9(6-10(14)5-8)12-3-2-11(18-12)7-16-17-13(15)19/h2-7H,1H3,(H3,15,17,19)/b16-7+.
What are the key properties of [(E)-[5-(3-fluoro-5-methylphenyl)furan-2-yl]methylideneamino]thiourea?
[(E)-[5-(3-fluoro-5-methylphenyl)furan-2-yl]methylideneamino]thiourea has a molecular weight of 277.32 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[5-(3-fluoro-5-methylphenyl)furan-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 142921367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).