[(E)-1-(3-chloro-4-fluorophenyl)ethylideneamino]thiourea

C9H9ClFN3S — CID 139080292

IUPAC[(E)-1-(3-chloro-4-fluorophenyl)ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H9ClFN3S/c1-5(13-14-9(12)15)6-2-3-8(11)7(10)4-6/h2-4H,1H3,(H3,12,14,15)/b13-5+
InChIKeyQCGJTBTULDIIGU-WLRTZDKTSA-N
MW245.71 g/mol
LogP2.04
Rot. Bonds2

About [(E)-1-(3-chloro-4-fluorophenyl)ethylideneamino]thiourea

[(E)-1-(3-chloro-4-fluorophenyl)ethylideneamino]thiourea (PubChem CID 139080292) has the molecular formula C9H9ClFN3S and a molecular weight of 245.71 g/mol. Its IUPAC name is [(E)-1-(3-chloro-4-fluorophenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-(3-chloro-4-fluorophenyl)ethylideneamino]thiourea
PubChem CID139080292
Molecular FormulaC9H9ClFN3S
Molecular Weight245.71 g/mol
Exact Mass245.02
IUPAC Name[(E)-1-(3-chloro-4-fluorophenyl)ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H9ClFN3S/c1-5(13-14-9(12)15)6-2-3-8(11)7(10)4-6/h2-4H,1H3,(H3,12,14,15)/b13-5+
InChIKeyQCGJTBTULDIIGU-WLRTZDKTSA-N
XLogP2.04
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 52.04
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

[1-(3-chloro-4-fluorophenyl)ethylideneamino]thiourea
CID 77059894
[(E)-1-(4-fluorophenyl)ethylideneamino]thiourea
CID 5397680
[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea
CID 5355637
[(E)-1-[4-[(E)-N-(1-aminoethenylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea
CID 166735098
[(Z)-1-(4-iodophenyl)ethylideneamino]thiourea
CID 103600904
[(E)-1-(3,4-dichlorophenyl)ethylideneamino]urea
CID 5495611
(1-phenylethylideneamino)thiourea
CID 912962
manganese(2+);[(E)-1-naphthalen-2-ylethylideneamino]thiourea;dichloride
CID 10474226
[(Z)-1-(4-phenylphenyl)ethylideneamino]thiourea
CID 5392292
[(Z)-1-(3,5-dihydroxyphenyl)ethylideneamino]thiourea
CID 23024423
[1-(4-ethylphenyl)ethylideneamino]thiourea
CID 3004060
[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea
CID 2803900

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(3-chloro-4-fluorophenyl)ethylideneamino]thiourea?
The IUPAC name of [(E)-1-(3-chloro-4-fluorophenyl)ethylideneamino]thiourea (CID 139080292) is [(E)-1-(3-chloro-4-fluorophenyl)ethylideneamino]thiourea.
What is the SMILES notation for [(E)-1-(3-chloro-4-fluorophenyl)ethylideneamino]thiourea?
The canonical SMILES for [(E)-1-(3-chloro-4-fluorophenyl)ethylideneamino]thiourea is C/C(=N\NC(N)=S)c1ccc(F)c(Cl)c1.
What is the InChIKey of [(E)-1-(3-chloro-4-fluorophenyl)ethylideneamino]thiourea?
The InChIKey is QCGJTBTULDIIGU-WLRTZDKTSA-N. The full InChI is InChI=1S/C9H9ClFN3S/c1-5(13-14-9(12)15)6-2-3-8(11)7(10)4-6/h2-4H,1H3,(H3,12,14,15)/b13-5+.
What are the key properties of [(E)-1-(3-chloro-4-fluorophenyl)ethylideneamino]thiourea?
[(E)-1-(3-chloro-4-fluorophenyl)ethylideneamino]thiourea has a molecular weight of 245.71 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(3-chloro-4-fluorophenyl)ethylideneamino]thiourea is sourced from PubChem (CID 139080292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).