1-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea

C11H13Br2N3O2S — CID 4646977

IUPAC1-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)NN=Cc1cc(OC)c(O)c(Br)c1Br
InChIInChI=1S/C11H13Br2N3O2S/c1-3-14-11(19)16-15-5-6-4-7(18-2)10(17)9(13)8(6)12/h4-5,17H,3H2,1-2H3,(H2,14,16,19)
InChIKeyJLWDAPVETACHHJ-UHFFFAOYSA-N
MW411.12 g/mol
LogP2.74
Rot. Bonds4

About 1-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea

1-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea (PubChem CID 4646977) has the molecular formula C11H13Br2N3O2S and a molecular weight of 411.12 g/mol. Its IUPAC name is 1-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
PubChem CID4646977
Molecular FormulaC11H13Br2N3O2S
Molecular Weight411.12 g/mol
Exact Mass408.91
IUPAC Name1-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)NN=Cc1cc(OC)c(O)c(Br)c1Br
InChIInChI=1S/C11H13Br2N3O2S/c1-3-14-11(19)16-15-5-6-4-7(18-2)10(17)9(13)8(6)12/h4-5,17H,3H2,1-2H3,(H2,14,16,19)
InChIKeyJLWDAPVETACHHJ-UHFFFAOYSA-N
XLogP2.74
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.12
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea (CID 4646977) is 1-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea is CCNC(=S)NN=Cc1cc(OC)c(O)c(Br)c1Br.
What is the InChIKey of 1-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea?
The InChIKey is JLWDAPVETACHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2N3O2S/c1-3-14-11(19)16-15-5-6-4-7(18-2)10(17)9(13)8(6)12/h4-5,17H,3H2,1-2H3,(H2,14,16,19).
What are the key properties of 1-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea?
1-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea has a molecular weight of 411.12 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 4646977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).