1-ethyl-3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea

C17H18FN3OS — CID 4230405

IUPAC1-ethyl-3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESCCNC(=S)NN=Cc1cccc(OCc2ccc(F)cc2)c1
InChIInChI=1S/C17H18FN3OS/c1-2-19-17(23)21-20-11-14-4-3-5-16(10-14)22-12-13-6-8-15(18)9-7-13/h3-11H,2,12H2,1H3,(H2,19,21,23)
InChIKeyCSWNRBYLKJZVOT-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.22
Rot. Bonds6

About 1-ethyl-3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea

1-ethyl-3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea (PubChem CID 4230405) has the molecular formula C17H18FN3OS and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-ethyl-3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
PubChem CID4230405
Molecular FormulaC17H18FN3OS
Molecular Weight331.42 g/mol
Exact Mass331.12
IUPAC Name1-ethyl-3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESCCNC(=S)NN=Cc1cccc(OCc2ccc(F)cc2)c1
InChIInChI=1S/C17H18FN3OS/c1-2-19-17(23)21-20-11-14-4-3-5-16(10-14)22-12-13-6-8-15(18)9-7-13/h3-11H,2,12H2,1H3,(H2,19,21,23)
InChIKeyCSWNRBYLKJZVOT-UHFFFAOYSA-N
XLogP3.22
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 6257137
1-benzyl-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 1348293
1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7728948
1-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 6025568
[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 900233
1-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-ethylthiourea
CID 126378055
4-fluoro-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 679117
N-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329870
1-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 5001541
4-ethoxy-N-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126315816
1-(2-methylphenyl)-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 6904284
1-(2-methoxyphenyl)-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 2394274

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea (CID 4230405) is 1-ethyl-3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea is CCNC(=S)NN=Cc1cccc(OCc2ccc(F)cc2)c1.
What is the InChIKey of 1-ethyl-3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The InChIKey is CSWNRBYLKJZVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3OS/c1-2-19-17(23)21-20-11-14-4-3-5-16(10-14)22-12-13-6-8-15(18)9-7-13/h3-11H,2,12H2,1H3,(H2,19,21,23).
What are the key properties of 1-ethyl-3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea?
1-ethyl-3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea has a molecular weight of 331.42 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 4230405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).