1-butyl-3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea

C12H15Br2N3OS — CID 3957582

IUPAC1-butyl-3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea
SMILESCCCCNC(=S)NN=Cc1cc(Br)cc(Br)c1O
InChIInChI=1S/C12H15Br2N3OS/c1-2-3-4-15-12(19)17-16-7-8-5-9(13)6-10(14)11(8)18/h5-7,18H,2-4H2,1H3,(H2,15,17,19)
InChIKeyRTTXGZFFVHRZIW-UHFFFAOYSA-N
MW409.15 g/mol
LogP3.52
Rot. Bonds5

About 1-butyl-3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea

1-butyl-3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 3957582) has the molecular formula C12H15Br2N3OS and a molecular weight of 409.15 g/mol. Its IUPAC name is 1-butyl-3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea
PubChem CID3957582
Molecular FormulaC12H15Br2N3OS
Molecular Weight409.15 g/mol
Exact Mass406.93
IUPAC Name1-butyl-3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea
SMILESCCCCNC(=S)NN=Cc1cc(Br)cc(Br)c1O
InChIInChI=1S/C12H15Br2N3OS/c1-2-3-4-15-12(19)17-16-7-8-5-9(13)6-10(14)11(8)18/h5-7,18H,2-4H2,1H3,(H2,15,17,19)
InChIKeyRTTXGZFFVHRZIW-UHFFFAOYSA-N
XLogP3.52
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.15
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-butyl-3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-butyl-3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea (CID 3957582) is 1-butyl-3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-butyl-3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-butyl-3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea is CCCCNC(=S)NN=Cc1cc(Br)cc(Br)c1O.
What is the InChIKey of 1-butyl-3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is RTTXGZFFVHRZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2N3OS/c1-2-3-4-15-12(19)17-16-7-8-5-9(13)6-10(14)11(8)18/h5-7,18H,2-4H2,1H3,(H2,15,17,19).
What are the key properties of 1-butyl-3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea?
1-butyl-3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 409.15 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 3957582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).