1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-ethylthiourea

C10H11Br2N3OS — CID 3423485

IUPAC1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)NN=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C10H11Br2N3OS/c1-2-13-10(17)15-14-5-6-3-7(11)9(16)8(12)4-6/h3-5,16H,2H2,1H3,(H2,13,15,17)
InChIKeyQZFDHXIMYOBBAR-UHFFFAOYSA-N
MW381.09 g/mol
LogP2.74
Rot. Bonds3

About 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-ethylthiourea

1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-ethylthiourea (PubChem CID 3423485) has the molecular formula C10H11Br2N3OS and a molecular weight of 381.09 g/mol. Its IUPAC name is 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-ethylthiourea
PubChem CID3423485
Molecular FormulaC10H11Br2N3OS
Molecular Weight381.09 g/mol
Exact Mass378.90
IUPAC Name1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)NN=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C10H11Br2N3OS/c1-2-13-10(17)15-14-5-6-3-7(11)9(16)8(12)4-6/h3-5,16H,2H2,1H3,(H2,13,15,17)
InChIKeyQZFDHXIMYOBBAR-UHFFFAOYSA-N
XLogP2.74
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.09
LogP ≤ 52.74
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': '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-ethylthiourea?
The IUPAC name of 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-ethylthiourea (CID 3423485) is 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-ethylthiourea is CCNC(=S)NN=Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-ethylthiourea?
The InChIKey is QZFDHXIMYOBBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Br2N3OS/c1-2-13-10(17)15-14-5-6-3-7(11)9(16)8(12)4-6/h3-5,16H,2H2,1H3,(H2,13,15,17).
What are the key properties of 1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-ethylthiourea?
1-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-ethylthiourea has a molecular weight of 381.09 g/mol, XLogP of 2.74, 3 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-ethylthiourea is sourced from PubChem (CID 3423485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).