1-[(Z)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea

C15H20BrN3O2S — CID 6276989

IUPAC1-[(Z)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea
SMILESC=CCOc1cc(Br)c(/C=N\NC(=S)NCC)cc1OCC
InChIInChI=1S/C15H20BrN3O2S/c1-4-7-21-14-9-12(16)11(8-13(14)20-6-3)10-18-19-15(22)17-5-2/h4,8-10H,1,5-7H2,2-3H3,(H2,17,19,22)/b18-10-
InChIKeyZVBMFPDNQTZHIF-ZDLGFXPLSA-N
MW386.32 g/mol
LogP3.23
Rot. Bonds8

About 1-[(Z)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea

1-[(Z)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea (PubChem CID 6276989) has the molecular formula C15H20BrN3O2S and a molecular weight of 386.32 g/mol. Its IUPAC name is 1-[(Z)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(Z)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea
PubChem CID6276989
Molecular FormulaC15H20BrN3O2S
Molecular Weight386.32 g/mol
Exact Mass385.05
IUPAC Name1-[(Z)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea
SMILESC=CCOc1cc(Br)c(/C=N\NC(=S)NCC)cc1OCC
InChIInChI=1S/C15H20BrN3O2S/c1-4-7-21-14-9-12(16)11(8-13(14)20-6-3)10-18-19-15(22)17-5-2/h4,8-10H,1,5-7H2,2-3H3,(H2,17,19,22)/b18-10-
InChIKeyZVBMFPDNQTZHIF-ZDLGFXPLSA-N
XLogP3.23
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea
CID 19617604
[(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]urea
CID 19617603
1-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4547863
N-[(Z)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-methylaniline
CID 51415549
2-[5-bromo-2-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 4997468
1-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 137168318
1-[(3-bromo-4-ethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4021218
[(2-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 57360365
1-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 6269940
2-[5-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 6185154
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]acetamide
CID 954154
1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-ethylthiourea
CID 6151911

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(Z)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea (CID 6276989) is 1-[(Z)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(Z)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(Z)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea is C=CCOc1cc(Br)c(/C=N\NC(=S)NCC)cc1OCC.
What is the InChIKey of 1-[(Z)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea?
The InChIKey is ZVBMFPDNQTZHIF-ZDLGFXPLSA-N. The full InChI is InChI=1S/C15H20BrN3O2S/c1-4-7-21-14-9-12(16)11(8-13(14)20-6-3)10-18-19-15(22)17-5-2/h4,8-10H,1,5-7H2,2-3H3,(H2,17,19,22)/b18-10-.
What are the key properties of 1-[(Z)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea?
1-[(Z)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea has a molecular weight of 386.32 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 6276989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).