1-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-ethylthiourea

C17H18BrN3OS — CID 51061042

IUPAC1-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C17H18BrN3OS/c1-2-19-17(23)21-20-11-14-10-15(18)8-9-16(14)22-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H2,19,21,23)/b20-11+
InChIKeyCQSHRJVKEOSSCL-RGVLZGJSSA-N
MW392.32 g/mol
LogP3.85
Rot. Bonds6

About 1-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-ethylthiourea

1-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-ethylthiourea (PubChem CID 51061042) has the molecular formula C17H18BrN3OS and a molecular weight of 392.32 g/mol. Its IUPAC name is 1-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-ethylthiourea
PubChem CID51061042
Molecular FormulaC17H18BrN3OS
Molecular Weight392.32 g/mol
Exact Mass391.04
IUPAC Name1-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C17H18BrN3OS/c1-2-19-17(23)21-20-11-14-10-15(18)8-9-16(14)22-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H2,19,21,23)/b20-11+
InChIKeyCQSHRJVKEOSSCL-RGVLZGJSSA-N
XLogP3.85
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 53.85
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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-ethylthiourea (CID 51061042) is 1-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C/c1cc(Br)ccc1OCc1ccccc1.
What is the InChIKey of 1-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-ethylthiourea?
The InChIKey is CQSHRJVKEOSSCL-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H18BrN3OS/c1-2-19-17(23)21-20-11-14-10-15(18)8-9-16(14)22-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H2,19,21,23)/b20-11+.
What are the key properties of 1-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-ethylthiourea?
1-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-ethylthiourea has a molecular weight of 392.32 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 51061042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).