[(2,3,6-trifluorophenyl)methylideneamino]thiourea

C8H6F3N3S — CID 168534157

IUPAC[(2,3,6-trifluorophenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1c(F)ccc(F)c1F
InChIInChI=1S/C8H6F3N3S/c9-5-1-2-6(10)7(11)4(5)3-13-14-8(12)15/h1-3H,(H3,12,14,15)
InChIKeyBTEGZPLAMOKRHH-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.27
Rot. Bonds2

About [(2,3,6-trifluorophenyl)methylideneamino]thiourea

[(2,3,6-trifluorophenyl)methylideneamino]thiourea (PubChem CID 168534157) has the molecular formula C8H6F3N3S and a molecular weight of 233.22 g/mol. Its IUPAC name is [(2,3,6-trifluorophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(2,3,6-trifluorophenyl)methylideneamino]thiourea
PubChem CID168534157
Molecular FormulaC8H6F3N3S
Molecular Weight233.22 g/mol
Exact Mass233.02
IUPAC Name[(2,3,6-trifluorophenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1c(F)ccc(F)c1F
InChIInChI=1S/C8H6F3N3S/c9-5-1-2-6(10)7(11)4(5)3-13-14-8(12)15/h1-3H,(H3,12,14,15)
InChIKeyBTEGZPLAMOKRHH-UHFFFAOYSA-N
XLogP1.27
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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 [(2,3,6-trifluorophenyl)methylideneamino]thiourea?
The IUPAC name of [(2,3,6-trifluorophenyl)methylideneamino]thiourea (CID 168534157) is [(2,3,6-trifluorophenyl)methylideneamino]thiourea.
What is the SMILES notation for [(2,3,6-trifluorophenyl)methylideneamino]thiourea?
The canonical SMILES for [(2,3,6-trifluorophenyl)methylideneamino]thiourea is NC(=S)NN=Cc1c(F)ccc(F)c1F.
What is the InChIKey of [(2,3,6-trifluorophenyl)methylideneamino]thiourea?
The InChIKey is BTEGZPLAMOKRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3S/c9-5-1-2-6(10)7(11)4(5)3-13-14-8(12)15/h1-3H,(H3,12,14,15).
What are the key properties of [(2,3,6-trifluorophenyl)methylideneamino]thiourea?
[(2,3,6-trifluorophenyl)methylideneamino]thiourea has a molecular weight of 233.22 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,3,6-trifluorophenyl)methylideneamino]thiourea is sourced from PubChem (CID 168534157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).