[(Z)-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methylideneamino]urea

C14H13ClFN3O2S — CID 6016603

IUPAC[(Z)-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methylideneamino]urea
SMILESCc1sc(/C=N\NC(N)=O)cc1COc1ccc(F)cc1Cl
InChIInChI=1S/C14H13ClFN3O2S/c1-8-9(4-11(22-8)6-18-19-14(17)20)7-21-13-3-2-10(16)5-12(13)15/h2-6H,7H2,1H3,(H3,17,19,20)/b18-6-
InChIKeySMUCQGGAGAGWDV-FXBPXSCXSA-N
MW341.80 g/mol
LogP3.43
Rot. Bonds5

About [(Z)-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methylideneamino]urea

[(Z)-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methylideneamino]urea (PubChem CID 6016603) has the molecular formula C14H13ClFN3O2S and a molecular weight of 341.80 g/mol. Its IUPAC name is [(Z)-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methylideneamino]urea.

Molecular Properties

Compound Name[(Z)-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methylideneamino]urea
PubChem CID6016603
Molecular FormulaC14H13ClFN3O2S
Molecular Weight341.80 g/mol
Exact Mass341.04
IUPAC Name[(Z)-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methylideneamino]urea
SMILESCc1sc(/C=N\NC(N)=O)cc1COc1ccc(F)cc1Cl
InChIInChI=1S/C14H13ClFN3O2S/c1-8-9(4-11(22-8)6-18-19-14(17)20)7-21-13-3-2-10(16)5-12(13)15/h2-6H,7H2,1H3,(H3,17,19,20)/b18-6-
InChIKeySMUCQGGAGAGWDV-FXBPXSCXSA-N
XLogP3.43
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[4-[(2-bromophenoxy)methyl]-5-methylthiophen-2-yl]methylideneamino]urea
CID 6271003
[[3-[(2-chloro-4-fluorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]urea
CID 168532771
[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 168532739
[(Z)-[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 5426311
[[2-[(4-chlorophenyl)methoxy]-4-fluorophenyl]methylideneamino]urea
CID 168532167
[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]urea
CID 110540127
[[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]urea
CID 900207
[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]urea
CID 168532579
[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]urea
CID 4179094
[[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 168535185
[(E)-(5-fluoro-2-methylphenyl)methylideneamino]urea
CID 103942661
[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 6894192

Frequently Asked Questions

What is the IUPAC name of [(Z)-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methylideneamino]urea?
The IUPAC name of [(Z)-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methylideneamino]urea (CID 6016603) is [(Z)-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methylideneamino]urea.
What is the SMILES notation for [(Z)-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methylideneamino]urea?
The canonical SMILES for [(Z)-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methylideneamino]urea is Cc1sc(/C=N\NC(N)=O)cc1COc1ccc(F)cc1Cl.
What is the InChIKey of [(Z)-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methylideneamino]urea?
The InChIKey is SMUCQGGAGAGWDV-FXBPXSCXSA-N. The full InChI is InChI=1S/C14H13ClFN3O2S/c1-8-9(4-11(22-8)6-18-19-14(17)20)7-21-13-3-2-10(16)5-12(13)15/h2-6H,7H2,1H3,(H3,17,19,20)/b18-6-.
What are the key properties of [(Z)-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methylideneamino]urea?
[(Z)-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methylideneamino]urea has a molecular weight of 341.80 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methylideneamino]urea is sourced from PubChem (CID 6016603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).