[(E)-(4-fluoronaphthalen-1-yl)methylideneamino]thiourea

C12H10FN3S — CID 134137125

IUPAC[(E)-(4-fluoronaphthalen-1-yl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(F)c2ccccc12
InChIInChI=1S/C12H10FN3S/c13-11-6-5-8(7-15-16-12(14)17)9-3-1-2-4-10(9)11/h1-7H,(H3,14,16,17)/b15-7+
InChIKeyMLZZUCDETBFSRU-VIZOYTHASA-N
MW247.30 g/mol
LogP2.15
Rot. Bonds2

About [(E)-(4-fluoronaphthalen-1-yl)methylideneamino]thiourea

[(E)-(4-fluoronaphthalen-1-yl)methylideneamino]thiourea (PubChem CID 134137125) has the molecular formula C12H10FN3S and a molecular weight of 247.30 g/mol. Its IUPAC name is [(E)-(4-fluoronaphthalen-1-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(4-fluoronaphthalen-1-yl)methylideneamino]thiourea
PubChem CID134137125
Molecular FormulaC12H10FN3S
Molecular Weight247.30 g/mol
Exact Mass247.06
IUPAC Name[(E)-(4-fluoronaphthalen-1-yl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(F)c2ccccc12
InChIInChI=1S/C12H10FN3S/c13-11-6-5-8(7-15-16-12(14)17)9-3-1-2-4-10(9)11/h1-7H,(H3,14,16,17)/b15-7+
InChIKeyMLZZUCDETBFSRU-VIZOYTHASA-N
XLogP2.15
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-(4-fluoronaphthalen-1-yl)methylideneamino]thiourea?
The IUPAC name of [(E)-(4-fluoronaphthalen-1-yl)methylideneamino]thiourea (CID 134137125) is [(E)-(4-fluoronaphthalen-1-yl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(4-fluoronaphthalen-1-yl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(4-fluoronaphthalen-1-yl)methylideneamino]thiourea is NC(=S)N/N=C/c1ccc(F)c2ccccc12.
What is the InChIKey of [(E)-(4-fluoronaphthalen-1-yl)methylideneamino]thiourea?
The InChIKey is MLZZUCDETBFSRU-VIZOYTHASA-N. The full InChI is InChI=1S/C12H10FN3S/c13-11-6-5-8(7-15-16-12(14)17)9-3-1-2-4-10(9)11/h1-7H,(H3,14,16,17)/b15-7+.
What are the key properties of [(E)-(4-fluoronaphthalen-1-yl)methylideneamino]thiourea?
[(E)-(4-fluoronaphthalen-1-yl)methylideneamino]thiourea has a molecular weight of 247.30 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-fluoronaphthalen-1-yl)methylideneamino]thiourea is sourced from PubChem (CID 134137125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).