[(2,3-difluoro-5-methoxy-4-methylphenyl)methylideneamino]thiourea

C10H11F2N3OS — CID 168536412

IUPAC[(2,3-difluoro-5-methoxy-4-methylphenyl)methylideneamino]thiourea
SMILESCOc1cc(C=NNC(N)=S)c(F)c(F)c1C
InChIInChI=1S/C10H11F2N3OS/c1-5-7(16-2)3-6(9(12)8(5)11)4-14-15-10(13)17/h3-4H,1-2H3,(H3,13,15,17)
InChIKeyHNBWQSNGCLCICV-UHFFFAOYSA-N
MW259.28 g/mol
LogP1.45
Rot. Bonds3

About [(2,3-difluoro-5-methoxy-4-methylphenyl)methylideneamino]thiourea

[(2,3-difluoro-5-methoxy-4-methylphenyl)methylideneamino]thiourea (PubChem CID 168536412) has the molecular formula C10H11F2N3OS and a molecular weight of 259.28 g/mol. Its IUPAC name is [(2,3-difluoro-5-methoxy-4-methylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(2,3-difluoro-5-methoxy-4-methylphenyl)methylideneamino]thiourea
PubChem CID168536412
Molecular FormulaC10H11F2N3OS
Molecular Weight259.28 g/mol
Exact Mass259.06
IUPAC Name[(2,3-difluoro-5-methoxy-4-methylphenyl)methylideneamino]thiourea
SMILESCOc1cc(C=NNC(N)=S)c(F)c(F)c1C
InChIInChI=1S/C10H11F2N3OS/c1-5-7(16-2)3-6(9(12)8(5)11)4-14-15-10(13)17/h3-4H,1-2H3,(H3,13,15,17)
InChIKeyHNBWQSNGCLCICV-UHFFFAOYSA-N
XLogP1.45
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 51.45
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

[(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]thiourea
CID 168534705
[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 7575205
[(5-bromo-2-fluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168535358
[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168536118
[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 168535021
[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135851173
[(4-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 168535620
[(6-bromo-2-fluoro-3-methoxyphenyl)methylideneamino]thiourea
CID 168536111
[(5-bromo-2,3-difluoro-4-hydroxyphenyl)methylideneamino]thiourea
CID 168536107
[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5398547
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
[(2,3-dichloro-4-methoxyphenyl)methylideneamino]thiourea
CID 91352635

Frequently Asked Questions

What is the IUPAC name of [(2,3-difluoro-5-methoxy-4-methylphenyl)methylideneamino]thiourea?
The IUPAC name of [(2,3-difluoro-5-methoxy-4-methylphenyl)methylideneamino]thiourea (CID 168536412) is [(2,3-difluoro-5-methoxy-4-methylphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(2,3-difluoro-5-methoxy-4-methylphenyl)methylideneamino]thiourea?
The canonical SMILES for [(2,3-difluoro-5-methoxy-4-methylphenyl)methylideneamino]thiourea is COc1cc(C=NNC(N)=S)c(F)c(F)c1C.
What is the InChIKey of [(2,3-difluoro-5-methoxy-4-methylphenyl)methylideneamino]thiourea?
The InChIKey is HNBWQSNGCLCICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2N3OS/c1-5-7(16-2)3-6(9(12)8(5)11)4-14-15-10(13)17/h3-4H,1-2H3,(H3,13,15,17).
What are the key properties of [(2,3-difluoro-5-methoxy-4-methylphenyl)methylideneamino]thiourea?
[(2,3-difluoro-5-methoxy-4-methylphenyl)methylideneamino]thiourea has a molecular weight of 259.28 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,3-difluoro-5-methoxy-4-methylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 168536412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).