[bis(3-fluorophenyl)methylideneamino]thiourea

C14H11F2N3S — CID 46232386

IUPAC[bis(3-fluorophenyl)methylideneamino]thiourea
SMILESNC(=S)NN=C(c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C14H11F2N3S/c15-11-5-1-3-9(7-11)13(18-19-14(17)20)10-4-2-6-12(16)8-10/h1-8H,(H3,17,19,20)
InChIKeyOBIMSARJMGBMKZ-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.55
Rot. Bonds3

About [bis(3-fluorophenyl)methylideneamino]thiourea

[bis(3-fluorophenyl)methylideneamino]thiourea (PubChem CID 46232386) has the molecular formula C14H11F2N3S and a molecular weight of 291.33 g/mol. Its IUPAC name is [bis(3-fluorophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[bis(3-fluorophenyl)methylideneamino]thiourea
PubChem CID46232386
Molecular FormulaC14H11F2N3S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name[bis(3-fluorophenyl)methylideneamino]thiourea
SMILESNC(=S)NN=C(c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C14H11F2N3S/c15-11-5-1-3-9(7-11)13(18-19-14(17)20)10-4-2-6-12(16)8-10/h1-8H,(H3,17,19,20)
InChIKeyOBIMSARJMGBMKZ-UHFFFAOYSA-N
XLogP2.55
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.55
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 [bis(3-fluorophenyl)methylideneamino]thiourea?
The IUPAC name of [bis(3-fluorophenyl)methylideneamino]thiourea (CID 46232386) is [bis(3-fluorophenyl)methylideneamino]thiourea.
What is the SMILES notation for [bis(3-fluorophenyl)methylideneamino]thiourea?
The canonical SMILES for [bis(3-fluorophenyl)methylideneamino]thiourea is NC(=S)NN=C(c1cccc(F)c1)c1cccc(F)c1.
What is the InChIKey of [bis(3-fluorophenyl)methylideneamino]thiourea?
The InChIKey is OBIMSARJMGBMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3S/c15-11-5-1-3-9(7-11)13(18-19-14(17)20)10-4-2-6-12(16)8-10/h1-8H,(H3,17,19,20).
What are the key properties of [bis(3-fluorophenyl)methylideneamino]thiourea?
[bis(3-fluorophenyl)methylideneamino]thiourea has a molecular weight of 291.33 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(3-fluorophenyl)methylideneamino]thiourea is sourced from PubChem (CID 46232386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).