[(E)-[(3-bromophenyl)-(4-bromophenyl)methylidene]amino]thiourea

C14H11Br2N3S — CID 46232850

IUPAC[(E)-[(3-bromophenyl)-(4-bromophenyl)methylidene]amino]thiourea
SMILESNC(=S)N/N=C(\c1ccc(Br)cc1)c1cccc(Br)c1
InChIInChI=1S/C14H11Br2N3S/c15-11-6-4-9(5-7-11)13(18-19-14(17)20)10-2-1-3-12(16)8-10/h1-8H,(H3,17,19,20)/b18-13+
InChIKeyQZFQNEKEZHCGLR-QGOAFFKASA-N
MW413.14 g/mol
LogP3.80
Rot. Bonds3

About [(E)-[(3-bromophenyl)-(4-bromophenyl)methylidene]amino]thiourea

[(E)-[(3-bromophenyl)-(4-bromophenyl)methylidene]amino]thiourea (PubChem CID 46232850) has the molecular formula C14H11Br2N3S and a molecular weight of 413.14 g/mol. Its IUPAC name is [(E)-[(3-bromophenyl)-(4-bromophenyl)methylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[(3-bromophenyl)-(4-bromophenyl)methylidene]amino]thiourea
PubChem CID46232850
Molecular FormulaC14H11Br2N3S
Molecular Weight413.14 g/mol
Exact Mass410.90
IUPAC Name[(E)-[(3-bromophenyl)-(4-bromophenyl)methylidene]amino]thiourea
SMILESNC(=S)N/N=C(\c1ccc(Br)cc1)c1cccc(Br)c1
InChIInChI=1S/C14H11Br2N3S/c15-11-6-4-9(5-7-11)13(18-19-14(17)20)10-2-1-3-12(16)8-10/h1-8H,(H3,17,19,20)/b18-13+
InChIKeyQZFQNEKEZHCGLR-QGOAFFKASA-N
XLogP3.80
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.14
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

[(Z)-[(3-bromophenyl)-(2,6-difluorophenyl)methylidene]amino]thiourea
CID 46232969
[[(3-bromophenyl)-(3-nitrophenyl)methylidene]amino]thiourea
CID 74411432
[(E)-[(4-bromophenyl)-(4-chlorophenyl)methylidene]amino]thiourea
CID 46233044
[(E)-[(3-bromophenyl)-(3-phenylmethoxyphenyl)methylidene]amino]thiourea
CID 52941092
[[(3,4-dibromophenyl)-(3,5-dibromophenyl)methylidene]amino]thiourea
CID 74411431
[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea
CID 78165247
[[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane
CID 158634364
aminothiourea;(4-benzoylphenyl)-phenylmethanone;[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea
CID 158596091
[[(4-nitrophenyl)-phenylmethylidene]amino]thiourea
CID 3633484
N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-2-phenylethanethioamide
CID 75541883
3-bromo-N-[(Z)-[phenyl(pyridin-4-yl)methylidene]amino]benzamide
CID 6872195
3-bromo-N-(4-bromophenyl)benzenecarbothioamide
CID 3001424

Frequently Asked Questions

What is the IUPAC name of [(E)-[(3-bromophenyl)-(4-bromophenyl)methylidene]amino]thiourea?
The IUPAC name of [(E)-[(3-bromophenyl)-(4-bromophenyl)methylidene]amino]thiourea (CID 46232850) is [(E)-[(3-bromophenyl)-(4-bromophenyl)methylidene]amino]thiourea.
What is the SMILES notation for [(E)-[(3-bromophenyl)-(4-bromophenyl)methylidene]amino]thiourea?
The canonical SMILES for [(E)-[(3-bromophenyl)-(4-bromophenyl)methylidene]amino]thiourea is NC(=S)N/N=C(\c1ccc(Br)cc1)c1cccc(Br)c1.
What is the InChIKey of [(E)-[(3-bromophenyl)-(4-bromophenyl)methylidene]amino]thiourea?
The InChIKey is QZFQNEKEZHCGLR-QGOAFFKASA-N. The full InChI is InChI=1S/C14H11Br2N3S/c15-11-6-4-9(5-7-11)13(18-19-14(17)20)10-2-1-3-12(16)8-10/h1-8H,(H3,17,19,20)/b18-13+.
What are the key properties of [(E)-[(3-bromophenyl)-(4-bromophenyl)methylidene]amino]thiourea?
[(E)-[(3-bromophenyl)-(4-bromophenyl)methylidene]amino]thiourea has a molecular weight of 413.14 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(3-bromophenyl)-(4-bromophenyl)methylidene]amino]thiourea is sourced from PubChem (CID 46232850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).