[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea

C13H10F3N3OS — CID 6893362

IUPAC[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C13H10F3N3OS/c14-13(15,16)9-3-1-2-8(6-9)11-5-4-10(20-11)7-18-19-12(17)21/h1-7H,(H3,17,19,21)/b18-7+
InChIKeyGSHNTODPHXUNPU-CNHKJKLMSA-N
MW313.30 g/mol
LogP3.13
Rot. Bonds3

About [(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea

[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea (PubChem CID 6893362) has the molecular formula C13H10F3N3OS and a molecular weight of 313.30 g/mol. Its IUPAC name is [(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea
PubChem CID6893362
Molecular FormulaC13H10F3N3OS
Molecular Weight313.30 g/mol
Exact Mass313.05
IUPAC Name[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C13H10F3N3OS/c14-13(15,16)9-3-1-2-8(6-9)11-5-4-10(20-11)7-18-19-12(17)21/h1-7H,(H3,17,19,21)/b18-7+
InChIKeyGSHNTODPHXUNPU-CNHKJKLMSA-N
XLogP3.13
TPSA63.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 53.13
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-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea?
The IUPAC name of [(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea (CID 6893362) is [(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea is NC(=S)N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of [(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea?
The InChIKey is GSHNTODPHXUNPU-CNHKJKLMSA-N. The full InChI is InChI=1S/C13H10F3N3OS/c14-13(15,16)9-3-1-2-8(6-9)11-5-4-10(20-11)7-18-19-12(17)21/h1-7H,(H3,17,19,21)/b18-7+.
What are the key properties of [(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea?
[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea has a molecular weight of 313.30 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 6893362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).