[(2-chloro-4-fluorophenyl)methylideneamino]thiourea

C8H7ClFN3S — CID 154365728

IUPAC[(2-chloro-4-fluorophenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(F)cc1Cl
InChIInChI=1S/C8H7ClFN3S/c9-7-3-6(10)2-1-5(7)4-12-13-8(11)14/h1-4H,(H3,11,13,14)
InChIKeySHOZKTZYFBAYTR-UHFFFAOYSA-N
MW231.68 g/mol
LogP1.65
Rot. Bonds2

About [(2-chloro-4-fluorophenyl)methylideneamino]thiourea

[(2-chloro-4-fluorophenyl)methylideneamino]thiourea (PubChem CID 154365728) has the molecular formula C8H7ClFN3S and a molecular weight of 231.68 g/mol. Its IUPAC name is [(2-chloro-4-fluorophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(2-chloro-4-fluorophenyl)methylideneamino]thiourea
PubChem CID154365728
Molecular FormulaC8H7ClFN3S
Molecular Weight231.68 g/mol
Exact Mass231.00
IUPAC Name[(2-chloro-4-fluorophenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(F)cc1Cl
InChIInChI=1S/C8H7ClFN3S/c9-7-3-6(10)2-1-5(7)4-12-13-8(11)14/h1-4H,(H3,11,13,14)
InChIKeySHOZKTZYFBAYTR-UHFFFAOYSA-N
XLogP1.65
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 51.65
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 [(2-chloro-4-fluorophenyl)methylideneamino]thiourea?
The IUPAC name of [(2-chloro-4-fluorophenyl)methylideneamino]thiourea (CID 154365728) is [(2-chloro-4-fluorophenyl)methylideneamino]thiourea.
What is the SMILES notation for [(2-chloro-4-fluorophenyl)methylideneamino]thiourea?
The canonical SMILES for [(2-chloro-4-fluorophenyl)methylideneamino]thiourea is NC(=S)NN=Cc1ccc(F)cc1Cl.
What is the InChIKey of [(2-chloro-4-fluorophenyl)methylideneamino]thiourea?
The InChIKey is SHOZKTZYFBAYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFN3S/c9-7-3-6(10)2-1-5(7)4-12-13-8(11)14/h1-4H,(H3,11,13,14).
What are the key properties of [(2-chloro-4-fluorophenyl)methylideneamino]thiourea?
[(2-chloro-4-fluorophenyl)methylideneamino]thiourea has a molecular weight of 231.68 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chloro-4-fluorophenyl)methylideneamino]thiourea is sourced from PubChem (CID 154365728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).