[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]thiourea

C9H9ClFN3OS — CID 168536118

IUPAC[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(C=NNC(N)=S)c(Cl)c1F
InChIInChI=1S/C9H9ClFN3OS/c1-15-6-3-2-5(7(10)8(6)11)4-13-14-9(12)16/h2-4H,1H3,(H3,12,14,16)
InChIKeyYEXOVEKYTUGKFL-UHFFFAOYSA-N
MW261.71 g/mol
LogP1.65
Rot. Bonds3

About [(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]thiourea

[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]thiourea (PubChem CID 168536118) has the molecular formula C9H9ClFN3OS and a molecular weight of 261.71 g/mol. Its IUPAC name is [(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]thiourea
PubChem CID168536118
Molecular FormulaC9H9ClFN3OS
Molecular Weight261.71 g/mol
Exact Mass261.01
IUPAC Name[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(C=NNC(N)=S)c(Cl)c1F
InChIInChI=1S/C9H9ClFN3OS/c1-15-6-3-2-5(7(10)8(6)11)4-13-14-9(12)16/h2-4H,1H3,(H3,12,14,16)
InChIKeyYEXOVEKYTUGKFL-UHFFFAOYSA-N
XLogP1.65
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 51.65
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

[(2,3-dichloro-4-methoxyphenyl)methylideneamino]thiourea
CID 91352635
[(6-bromo-2-fluoro-3-methoxyphenyl)methylideneamino]thiourea
CID 168536111
[(2,3-difluoro-5-methoxy-4-methylphenyl)methylideneamino]thiourea
CID 168536412
[(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]thiourea
CID 168534705
[(4-chloro-2,3-difluorophenyl)methylideneamino]thiourea
CID 168534955
[(3-chloro-2-fluorophenyl)methylideneamino]thiourea
CID 168511565
[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 7575205
[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 168535021
[(5-bromo-2-fluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168535358
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
[(5-chloro-2-fluorophenyl)methylideneamino]thiourea
CID 168534129
[2-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl]oxidanium;platinum(2+)
CID 50910386

Frequently Asked Questions

What is the IUPAC name of [(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]thiourea (CID 168536118) is [(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]thiourea is COc1ccc(C=NNC(N)=S)c(Cl)c1F.
What is the InChIKey of [(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is YEXOVEKYTUGKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFN3OS/c1-15-6-3-2-5(7(10)8(6)11)4-13-14-9(12)16/h2-4H,1H3,(H3,12,14,16).
What are the key properties of [(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]thiourea?
[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 261.71 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 168536118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).