[(Z)-[(3-bromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea

C14H12BrN3OS — CID 25234575

IUPAC[(Z)-[(3-bromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea
SMILESNC(=S)N/N=C(/c1cccc(O)c1)c1cccc(Br)c1
InChIInChI=1S/C14H12BrN3OS/c15-11-5-1-3-9(7-11)13(17-18-14(16)20)10-4-2-6-12(19)8-10/h1-8,19H,(H3,16,18,20)/b17-13+
InChIKeyZDBKSZKTCPOBFR-GHRIWEEISA-N
MW350.24 g/mol
LogP2.74
Rot. Bonds3

About [(Z)-[(3-bromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea

[(Z)-[(3-bromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea (PubChem CID 25234575) has the molecular formula C14H12BrN3OS and a molecular weight of 350.24 g/mol. Its IUPAC name is [(Z)-[(3-bromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea.

Molecular Properties

Compound Name[(Z)-[(3-bromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea
PubChem CID25234575
Molecular FormulaC14H12BrN3OS
Molecular Weight350.24 g/mol
Exact Mass348.99
IUPAC Name[(Z)-[(3-bromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea
SMILESNC(=S)N/N=C(/c1cccc(O)c1)c1cccc(Br)c1
InChIInChI=1S/C14H12BrN3OS/c15-11-5-1-3-9(7-11)13(17-18-14(16)20)10-4-2-6-12(19)8-10/h1-8,19H,(H3,16,18,20)/b17-13+
InChIKeyZDBKSZKTCPOBFR-GHRIWEEISA-N
XLogP2.74
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 52.74
H-Bond Donors ≤ 53
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 [(Z)-[(3-bromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea?
The IUPAC name of [(Z)-[(3-bromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea (CID 25234575) is [(Z)-[(3-bromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea.
What is the SMILES notation for [(Z)-[(3-bromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea?
The canonical SMILES for [(Z)-[(3-bromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea is NC(=S)N/N=C(/c1cccc(O)c1)c1cccc(Br)c1.
What is the InChIKey of [(Z)-[(3-bromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea?
The InChIKey is ZDBKSZKTCPOBFR-GHRIWEEISA-N. The full InChI is InChI=1S/C14H12BrN3OS/c15-11-5-1-3-9(7-11)13(17-18-14(16)20)10-4-2-6-12(19)8-10/h1-8,19H,(H3,16,18,20)/b17-13+.
What are the key properties of [(Z)-[(3-bromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea?
[(Z)-[(3-bromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea has a molecular weight of 350.24 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 [(Z)-[(3-bromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea is sourced from PubChem (CID 25234575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).