[(4-ethoxy-2,6-difluorophenyl)methylideneamino]thiourea

C10H11F2N3OS — CID 168536405

IUPAC[(4-ethoxy-2,6-difluorophenyl)methylideneamino]thiourea
SMILESCCOc1cc(F)c(C=NNC(N)=S)c(F)c1
InChIInChI=1S/C10H11F2N3OS/c1-2-16-6-3-8(11)7(9(12)4-6)5-14-15-10(13)17/h3-5H,2H2,1H3,(H3,13,15,17)
InChIKeyXJWJIQPYZFZGQZ-UHFFFAOYSA-N
MW259.28 g/mol
LogP1.53
Rot. Bonds4

About [(4-ethoxy-2,6-difluorophenyl)methylideneamino]thiourea

[(4-ethoxy-2,6-difluorophenyl)methylideneamino]thiourea (PubChem CID 168536405) has the molecular formula C10H11F2N3OS and a molecular weight of 259.28 g/mol. Its IUPAC name is [(4-ethoxy-2,6-difluorophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(4-ethoxy-2,6-difluorophenyl)methylideneamino]thiourea
PubChem CID168536405
Molecular FormulaC10H11F2N3OS
Molecular Weight259.28 g/mol
Exact Mass259.06
IUPAC Name[(4-ethoxy-2,6-difluorophenyl)methylideneamino]thiourea
SMILESCCOc1cc(F)c(C=NNC(N)=S)c(F)c1
InChIInChI=1S/C10H11F2N3OS/c1-2-16-6-3-8(11)7(9(12)4-6)5-14-15-10(13)17/h3-5H,2H2,1H3,(H3,13,15,17)
InChIKeyXJWJIQPYZFZGQZ-UHFFFAOYSA-N
XLogP1.53
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 51.53
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

[(4-butoxy-2,6-difluorophenyl)methylideneamino]thiourea
CID 168535407
[(2,6-difluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168534216
[(4-ethoxy-3,5-dimethylphenyl)methylideneamino]thiourea
CID 168534373
[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
CID 5354424
[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea
CID 5412812
[[2-[(3,4,5-trifluorophenoxy)methyl]phenyl]methylideneamino]thiourea
CID 168534625
[(2,6-dimethyl-4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 168536428
[(2,3,6-trifluorophenyl)methylideneamino]thiourea
CID 168534157
[(4-fluoro-3-propoxyphenyl)methylideneamino]thiourea
CID 168534432
[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 135555015
[(2-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 57360365
[(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea
CID 19617604

Frequently Asked Questions

What is the IUPAC name of [(4-ethoxy-2,6-difluorophenyl)methylideneamino]thiourea?
The IUPAC name of [(4-ethoxy-2,6-difluorophenyl)methylideneamino]thiourea (CID 168536405) is [(4-ethoxy-2,6-difluorophenyl)methylideneamino]thiourea.
What is the SMILES notation for [(4-ethoxy-2,6-difluorophenyl)methylideneamino]thiourea?
The canonical SMILES for [(4-ethoxy-2,6-difluorophenyl)methylideneamino]thiourea is CCOc1cc(F)c(C=NNC(N)=S)c(F)c1.
What is the InChIKey of [(4-ethoxy-2,6-difluorophenyl)methylideneamino]thiourea?
The InChIKey is XJWJIQPYZFZGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2N3OS/c1-2-16-6-3-8(11)7(9(12)4-6)5-14-15-10(13)17/h3-5H,2H2,1H3,(H3,13,15,17).
What are the key properties of [(4-ethoxy-2,6-difluorophenyl)methylideneamino]thiourea?
[(4-ethoxy-2,6-difluorophenyl)methylideneamino]thiourea has a molecular weight of 259.28 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-ethoxy-2,6-difluorophenyl)methylideneamino]thiourea is sourced from PubChem (CID 168536405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).