[(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]urea

C11H11Cl2N3O2 — CID 168532842

IUPAC[(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]urea
SMILESC=CCOc1c(Cl)cc(C=NNC(N)=O)cc1Cl
InChIInChI=1S/C11H11Cl2N3O2/c1-2-3-18-10-8(12)4-7(5-9(10)13)6-15-16-11(14)17/h2,4-6H,1,3H2,(H3,14,16,17)
InChIKeyZLMWCURUXISNBC-UHFFFAOYSA-N
MW288.13 g/mol
LogP2.56
Rot. Bonds5

About [(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]urea

[(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]urea (PubChem CID 168532842) has the molecular formula C11H11Cl2N3O2 and a molecular weight of 288.13 g/mol. Its IUPAC name is [(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name[(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]urea
PubChem CID168532842
Molecular FormulaC11H11Cl2N3O2
Molecular Weight288.13 g/mol
Exact Mass287.02
IUPAC Name[(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]urea
SMILESC=CCOc1c(Cl)cc(C=NNC(N)=O)cc1Cl
InChIInChI=1S/C11H11Cl2N3O2/c1-2-3-18-10-8(12)4-7(5-9(10)13)6-15-16-11(14)17/h2,4-6H,1,3H2,(H3,14,16,17)
InChIKeyZLMWCURUXISNBC-UHFFFAOYSA-N
XLogP2.56
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylideneamino]urea
CID 168532862
[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea
CID 19618018
[(3-chloro-5-fluoro-4-methoxyphenyl)methylideneamino]urea
CID 168532968
[(Z)-(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]urea
CID 71670057
2-[4-[(carbamoylhydrazinylidene)methyl]-2-chloro-6-ethoxyphenoxy]acetamide
CID 57361228
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 19617941
N-[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 126324368
[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylideneamino]urea
CID 168533303
N-[(E)-(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193133
[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea
CID 6079153
[[3-chloro-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]urea
CID 3501853
[(4-ethoxy-3,5-dimethylphenyl)methylideneamino]urea
CID 168531915

Frequently Asked Questions

What is the IUPAC name of [(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]urea?
The IUPAC name of [(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]urea (CID 168532842) is [(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]urea.
What is the SMILES notation for [(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]urea?
The canonical SMILES for [(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]urea is C=CCOc1c(Cl)cc(C=NNC(N)=O)cc1Cl.
What is the InChIKey of [(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]urea?
The InChIKey is ZLMWCURUXISNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N3O2/c1-2-3-18-10-8(12)4-7(5-9(10)13)6-15-16-11(14)17/h2,4-6H,1,3H2,(H3,14,16,17).
What are the key properties of [(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]urea?
[(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]urea has a molecular weight of 288.13 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]urea is sourced from PubChem (CID 168532842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).