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

C13H14BrN3OS — CID 51060900

IUPAC1-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethylthiourea
SMILESC#CCOc1ccc(Br)cc1/C=N/NC(=S)NCC
InChIInChI=1S/C13H14BrN3OS/c1-3-7-18-12-6-5-11(14)8-10(12)9-16-17-13(19)15-4-2/h1,5-6,8-9H,4,7H2,2H3,(H2,15,17,19)/b16-9+
InChIKeyKZCMZNPGOAQJSU-CXUHLZMHSA-N
MW340.25 g/mol
LogP2.28
Rot. Bonds5

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

1-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethylthiourea (PubChem CID 51060900) has the molecular formula C13H14BrN3OS and a molecular weight of 340.25 g/mol. Its IUPAC name is 1-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethylthiourea
PubChem CID51060900
Molecular FormulaC13H14BrN3OS
Molecular Weight340.25 g/mol
Exact Mass339.00
IUPAC Name1-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethylthiourea
SMILESC#CCOc1ccc(Br)cc1/C=N/NC(=S)NCC
InChIInChI=1S/C13H14BrN3OS/c1-3-7-18-12-6-5-11(14)8-10(12)9-16-17-13(19)15-4-2/h1,5-6,8-9H,4,7H2,2H3,(H2,15,17,19)/b16-9+
InChIKeyKZCMZNPGOAQJSU-CXUHLZMHSA-N
XLogP2.28
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 52.28
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethylthiourea (CID 51060900) is 1-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethylthiourea is C#CCOc1ccc(Br)cc1/C=N/NC(=S)NCC.
What is the InChIKey of 1-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethylthiourea?
The InChIKey is KZCMZNPGOAQJSU-CXUHLZMHSA-N. The full InChI is InChI=1S/C13H14BrN3OS/c1-3-7-18-12-6-5-11(14)8-10(12)9-16-17-13(19)15-4-2/h1,5-6,8-9H,4,7H2,2H3,(H2,15,17,19)/b16-9+.
What are the key properties of 1-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethylthiourea?
1-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethylthiourea has a molecular weight of 340.25 g/mol, XLogP of 2.28, 5 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-prop-2-ynoxyphenyl)methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 51060900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).