1-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea

C11H12BrN3OS — CID 2792568

IUPAC1-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=Cc1cc(Br)ccc1O
InChIInChI=1S/C11H12BrN3OS/c1-2-5-13-11(17)15-14-7-8-6-9(12)3-4-10(8)16/h2-4,6-7,16H,1,5H2,(H2,13,15,17)
InChIKeyGUTDAZJLDXFFDD-UHFFFAOYSA-N
MW314.21 g/mol
LogP2.14
Rot. Bonds4

About 1-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea

1-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea (PubChem CID 2792568) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is 1-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea
PubChem CID2792568
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC Name1-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=Cc1cc(Br)ccc1O
InChIInChI=1S/C11H12BrN3OS/c1-2-5-13-11(17)15-14-7-8-6-9(12)3-4-10(8)16/h2-4,6-7,16H,1,5H2,(H2,13,15,17)
InChIKeyGUTDAZJLDXFFDD-UHFFFAOYSA-N
XLogP2.14
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea (CID 2792568) is 1-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)NN=Cc1cc(Br)ccc1O.
What is the InChIKey of 1-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is GUTDAZJLDXFFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3OS/c1-2-5-13-11(17)15-14-7-8-6-9(12)3-4-10(8)16/h2-4,6-7,16H,1,5H2,(H2,13,15,17).
What are the key properties of 1-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
1-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 314.21 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 2792568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).