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

C11H13Br2N3OS — CID 6875391

IUPAC1-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1cc(Br)cc(Br)c1OC
InChIInChI=1S/C11H13Br2N3OS/c1-3-14-11(18)16-15-6-7-4-8(12)5-9(13)10(7)17-2/h4-6H,3H2,1-2H3,(H2,14,16,18)/b15-6+
InChIKeyHMRIGSYVGFSWIH-GIDUJCDVSA-N
MW395.12 g/mol
LogP3.04
Rot. Bonds4

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

1-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-3-ethylthiourea (PubChem CID 6875391) has the molecular formula C11H13Br2N3OS and a molecular weight of 395.12 g/mol. Its IUPAC name is 1-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-3-ethylthiourea
PubChem CID6875391
Molecular FormulaC11H13Br2N3OS
Molecular Weight395.12 g/mol
Exact Mass392.91
IUPAC Name1-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1cc(Br)cc(Br)c1OC
InChIInChI=1S/C11H13Br2N3OS/c1-3-14-11(18)16-15-6-7-4-8(12)5-9(13)10(7)17-2/h4-6H,3H2,1-2H3,(H2,14,16,18)/b15-6+
InChIKeyHMRIGSYVGFSWIH-GIDUJCDVSA-N
XLogP3.04
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.12
LogP ≤ 53.04
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-3-ethylthiourea (CID 6875391) is 1-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C/c1cc(Br)cc(Br)c1OC.
What is the InChIKey of 1-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-3-ethylthiourea?
The InChIKey is HMRIGSYVGFSWIH-GIDUJCDVSA-N. The full InChI is InChI=1S/C11H13Br2N3OS/c1-3-14-11(18)16-15-6-7-4-8(12)5-9(13)10(7)17-2/h4-6H,3H2,1-2H3,(H2,14,16,18)/b15-6+.
What are the key properties of 1-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-3-ethylthiourea?
1-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-3-ethylthiourea has a molecular weight of 395.12 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 6875391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).