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

C8H7ClFN3S — CID 2739298

IUPAC[(3-chloro-4-fluorophenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C8H7ClFN3S/c9-6-3-5(1-2-7(6)10)4-12-13-8(11)14/h1-4H,(H3,11,13,14)
InChIKeyUQGDADWCJLDNJT-UHFFFAOYSA-N
MW231.68 g/mol
LogP1.65
Rot. Bonds2

About [(3-chloro-4-fluorophenyl)methylideneamino]thiourea

[(3-chloro-4-fluorophenyl)methylideneamino]thiourea (PubChem CID 2739298) has the molecular formula C8H7ClFN3S and a molecular weight of 231.68 g/mol. Its IUPAC name is [(3-chloro-4-fluorophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(3-chloro-4-fluorophenyl)methylideneamino]thiourea
PubChem CID2739298
Molecular FormulaC8H7ClFN3S
Molecular Weight231.68 g/mol
Exact Mass231.00
IUPAC Name[(3-chloro-4-fluorophenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C8H7ClFN3S/c9-6-3-5(1-2-7(6)10)4-12-13-8(11)14/h1-4H,(H3,11,13,14)
InChIKeyUQGDADWCJLDNJT-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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Related Compounds

Benzaldehyde, o-chloro-, 3-thiosemicarbazone
CID 6864754
3-Chlorobenzaldehyde thiosemicarbazone
CID 5718367
2-(4-Chlorobenzylidene)hydrazine-1-carbothioamide
CID 6433444
3,4-Dichlorobenzaldehyde thiosemicarbazone
CID 7695053
2,4-Dichlorobenzaldehyde thiosemicarbazone
CID 6871300
2,6-Dichlorobenzaldehyde thiosemicarbazone
CID 7245305
Benzaldehyde, m-fluoro-, thiosemicarbazone
CID 9601017
3,5-Dichlorobenzaldehyde thiosemicarbazone
CID 5363470
(1E)-1-(3-chlorophenyl)propan-1-one thiosemicarbazone
CID 10331944
2-Chlorobenzaldehyde thiosemicarbazone
CID 700518
Hydrazinecarbothioamide, 2-((4-chlorophenyl)methylene)-
CID 5354378
2-((3-Chlorobenzylidene)amino)-5-mercapto-1,3,4-thiadiazole (3)
CID 122172764

Frequently Asked Questions

What is the IUPAC name of [(3-chloro-4-fluorophenyl)methylideneamino]thiourea?
The IUPAC name of [(3-chloro-4-fluorophenyl)methylideneamino]thiourea (CID 2739298) is [(3-chloro-4-fluorophenyl)methylideneamino]thiourea.
What is the SMILES notation for [(3-chloro-4-fluorophenyl)methylideneamino]thiourea?
The canonical SMILES for [(3-chloro-4-fluorophenyl)methylideneamino]thiourea is NC(=S)NN=Cc1ccc(F)c(Cl)c1.
What is the InChIKey of [(3-chloro-4-fluorophenyl)methylideneamino]thiourea?
The InChIKey is UQGDADWCJLDNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFN3S/c9-6-3-5(1-2-7(6)10)4-12-13-8(11)14/h1-4H,(H3,11,13,14).
What are the key properties of [(3-chloro-4-fluorophenyl)methylideneamino]thiourea?
[(3-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 [(3-chloro-4-fluorophenyl)methylideneamino]thiourea is sourced from PubChem (CID 2739298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).