[bis(3-bromo-5-hydroxyphenyl)methylideneamino]thiourea

C14H11Br2N3O2S — CID 126610781

IUPAC[bis(3-bromo-5-hydroxyphenyl)methylideneamino]thiourea
SMILESNC(=S)NN=C(c1cc(O)cc(Br)c1)c1cc(O)cc(Br)c1
InChIInChI=1S/C14H11Br2N3O2S/c15-9-1-7(3-11(20)5-9)13(18-19-14(17)22)8-2-10(16)6-12(21)4-8/h1-6,20-21H,(H3,17,19,22)
InChIKeyDPVDGEPILUPBPL-UHFFFAOYSA-N
MW445.14 g/mol
LogP3.21
Rot. Bonds3

About [bis(3-bromo-5-hydroxyphenyl)methylideneamino]thiourea

[bis(3-bromo-5-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 126610781) has the molecular formula C14H11Br2N3O2S and a molecular weight of 445.14 g/mol. Its IUPAC name is [bis(3-bromo-5-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[bis(3-bromo-5-hydroxyphenyl)methylideneamino]thiourea
PubChem CID126610781
Molecular FormulaC14H11Br2N3O2S
Molecular Weight445.14 g/mol
Exact Mass442.89
IUPAC Name[bis(3-bromo-5-hydroxyphenyl)methylideneamino]thiourea
SMILESNC(=S)NN=C(c1cc(O)cc(Br)c1)c1cc(O)cc(Br)c1
InChIInChI=1S/C14H11Br2N3O2S/c15-9-1-7(3-11(20)5-9)13(18-19-14(17)22)8-2-10(16)6-12(21)4-8/h1-6,20-21H,(H3,17,19,22)
InChIKeyDPVDGEPILUPBPL-UHFFFAOYSA-N
XLogP3.21
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.14
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 [bis(3-bromo-5-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of [bis(3-bromo-5-hydroxyphenyl)methylideneamino]thiourea (CID 126610781) is [bis(3-bromo-5-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [bis(3-bromo-5-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [bis(3-bromo-5-hydroxyphenyl)methylideneamino]thiourea is NC(=S)NN=C(c1cc(O)cc(Br)c1)c1cc(O)cc(Br)c1.
What is the InChIKey of [bis(3-bromo-5-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is DPVDGEPILUPBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2N3O2S/c15-9-1-7(3-11(20)5-9)13(18-19-14(17)22)8-2-10(16)6-12(21)4-8/h1-6,20-21H,(H3,17,19,22).
What are the key properties of [bis(3-bromo-5-hydroxyphenyl)methylideneamino]thiourea?
[bis(3-bromo-5-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 445.14 g/mol, XLogP of 3.21, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(3-bromo-5-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 126610781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).