[(4-bromo-2-phenylmethoxyphenyl)methylideneamino]thiourea

C15H14BrN3OS — CID 168535095

IUPAC[(4-bromo-2-phenylmethoxyphenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(Br)cc1OCc1ccccc1
InChIInChI=1S/C15H14BrN3OS/c16-13-7-6-12(9-18-19-15(17)21)14(8-13)20-10-11-4-2-1-3-5-11/h1-9H,10H2,(H3,17,19,21)
InChIKeyFEUDFTORDKZROU-UHFFFAOYSA-N
MW364.27 g/mol
LogP3.20
Rot. Bonds5

About [(4-bromo-2-phenylmethoxyphenyl)methylideneamino]thiourea

[(4-bromo-2-phenylmethoxyphenyl)methylideneamino]thiourea (PubChem CID 168535095) has the molecular formula C15H14BrN3OS and a molecular weight of 364.27 g/mol. Its IUPAC name is [(4-bromo-2-phenylmethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(4-bromo-2-phenylmethoxyphenyl)methylideneamino]thiourea
PubChem CID168535095
Molecular FormulaC15H14BrN3OS
Molecular Weight364.27 g/mol
Exact Mass363.00
IUPAC Name[(4-bromo-2-phenylmethoxyphenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(Br)cc1OCc1ccccc1
InChIInChI=1S/C15H14BrN3OS/c16-13-7-6-12(9-18-19-15(17)21)14(8-13)20-10-11-4-2-1-3-5-11/h1-9H,10H2,(H3,17,19,21)
InChIKeyFEUDFTORDKZROU-UHFFFAOYSA-N
XLogP3.20
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 53.20
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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Related Compounds

[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6876815
[(E)-[2-[[2,4,5-tris[[2-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139236029
O-[5-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate
CID 168536367
N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 5415702
[(Z)-[2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6182583
2-[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
CID 57368044
N,N'-bis[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]heptanediamide
CID 6263316
N,N'-bis[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]nonanediamide
CID 51062342
[(2,6-dimethyl-4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 168536428
[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] benzoate
CID 1001880
N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657891
N-[(Z)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6262708

Frequently Asked Questions

What is the IUPAC name of [(4-bromo-2-phenylmethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(4-bromo-2-phenylmethoxyphenyl)methylideneamino]thiourea (CID 168535095) is [(4-bromo-2-phenylmethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(4-bromo-2-phenylmethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(4-bromo-2-phenylmethoxyphenyl)methylideneamino]thiourea is NC(=S)NN=Cc1ccc(Br)cc1OCc1ccccc1.
What is the InChIKey of [(4-bromo-2-phenylmethoxyphenyl)methylideneamino]thiourea?
The InChIKey is FEUDFTORDKZROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3OS/c16-13-7-6-12(9-18-19-15(17)21)14(8-13)20-10-11-4-2-1-3-5-11/h1-9H,10H2,(H3,17,19,21).
What are the key properties of [(4-bromo-2-phenylmethoxyphenyl)methylideneamino]thiourea?
[(4-bromo-2-phenylmethoxyphenyl)methylideneamino]thiourea has a molecular weight of 364.27 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-bromo-2-phenylmethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 168535095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).