1-ethyl-3-[1-(3-fluorophenyl)ethylideneamino]thiourea

C11H14FN3S — CID 5108326

IUPAC1-ethyl-3-[1-(3-fluorophenyl)ethylideneamino]thiourea
SMILESCCNC(=S)NN=C(C)c1cccc(F)c1
InChIInChI=1S/C11H14FN3S/c1-3-13-11(16)15-14-8(2)9-5-4-6-10(12)7-9/h4-7H,3H2,1-2H3,(H2,13,15,16)
InChIKeyIHZMLRPMGSOETM-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.03
Rot. Bonds3

About 1-ethyl-3-[1-(3-fluorophenyl)ethylideneamino]thiourea

1-ethyl-3-[1-(3-fluorophenyl)ethylideneamino]thiourea (PubChem CID 5108326) has the molecular formula C11H14FN3S and a molecular weight of 239.32 g/mol. Its IUPAC name is 1-ethyl-3-[1-(3-fluorophenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[1-(3-fluorophenyl)ethylideneamino]thiourea
PubChem CID5108326
Molecular FormulaC11H14FN3S
Molecular Weight239.32 g/mol
Exact Mass239.09
IUPAC Name1-ethyl-3-[1-(3-fluorophenyl)ethylideneamino]thiourea
SMILESCCNC(=S)NN=C(C)c1cccc(F)c1
InChIInChI=1S/C11H14FN3S/c1-3-13-11(16)15-14-8(2)9-5-4-6-10(12)7-9/h4-7H,3H2,1-2H3,(H2,13,15,16)
InChIKeyIHZMLRPMGSOETM-UHFFFAOYSA-N
XLogP2.03
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.03
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-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]thiourea
CID 5147935
1-methyl-3-[(E)-1-[3-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]ethylideneamino]thiourea
CID 139163904
4-N,6-N-diethyl-2-N-[(E)-1-(3-fluorophenyl)ethylideneamino]-1,3,5-triazine-2,4,6-triamine
CID 18229128
1-[(4-fluorophenyl)methyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 8870421
1-butyl-3-[1-(4-fluorophenyl)ethylideneamino]thiourea
CID 3253568
1-benzyl-3-[(Z)-1-(3-methoxyphenyl)ethylideneamino]thiourea
CID 7933855
1-[2,2-dimethyl-3-[[(E)-1-phenylethylideneamino]carbamothioylamino]propyl]-3-[(E)-1-phenylethylideneamino]thiourea
CID 13436345
copper 1-ethyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50910440
3-fluoro-N-[2-[(2Z)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6271651
1-ethyl-3-[1-(3-fluorophenyl)ethyl]thiourea
CID 115570647
6-[[(E)-1-(3-bromophenyl)ethylideneamino]carbamothioylamino]-N-hydroxyhexanamide
CID 162670836
N-[(E)-1-(3-fluorophenyl)ethylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 46799495

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(3-fluorophenyl)ethylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[1-(3-fluorophenyl)ethylideneamino]thiourea (CID 5108326) is 1-ethyl-3-[1-(3-fluorophenyl)ethylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[1-(3-fluorophenyl)ethylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[1-(3-fluorophenyl)ethylideneamino]thiourea is CCNC(=S)NN=C(C)c1cccc(F)c1.
What is the InChIKey of 1-ethyl-3-[1-(3-fluorophenyl)ethylideneamino]thiourea?
The InChIKey is IHZMLRPMGSOETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3S/c1-3-13-11(16)15-14-8(2)9-5-4-6-10(12)7-9/h4-7H,3H2,1-2H3,(H2,13,15,16).
What are the key properties of 1-ethyl-3-[1-(3-fluorophenyl)ethylideneamino]thiourea?
1-ethyl-3-[1-(3-fluorophenyl)ethylideneamino]thiourea has a molecular weight of 239.32 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(3-fluorophenyl)ethylideneamino]thiourea is sourced from PubChem (CID 5108326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).