1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea

C11H11Br2N3OS — CID 3677840

IUPAC1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C11H11Br2N3OS/c1-2-3-14-11(18)16-15-6-7-4-8(12)10(17)9(13)5-7/h2,4-6,17H,1,3H2,(H2,14,16,18)
InChIKeyZONGLHLNLSZLHG-UHFFFAOYSA-N
MW393.10 g/mol
LogP2.90
Rot. Bonds4

About 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea

1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea (PubChem CID 3677840) has the molecular formula C11H11Br2N3OS and a molecular weight of 393.10 g/mol. Its IUPAC name is 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea
PubChem CID3677840
Molecular FormulaC11H11Br2N3OS
Molecular Weight393.10 g/mol
Exact Mass390.90
IUPAC Name1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C11H11Br2N3OS/c1-2-3-14-11(18)16-15-6-7-4-8(12)10(17)9(13)5-7/h2,4-6,17H,1,3H2,(H2,14,16,18)
InChIKeyZONGLHLNLSZLHG-UHFFFAOYSA-N
XLogP2.90
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.10
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea (CID 3677840) is 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)NN=Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is ZONGLHLNLSZLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2N3OS/c1-2-3-14-11(18)16-15-6-7-4-8(12)10(17)9(13)5-7/h2,4-6,17H,1,3H2,(H2,14,16,18).
What are the key properties of 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 393.10 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 3677840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).