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

C21H18BrN3OS — CID 52941092

IUPAC[(E)-[(3-bromophenyl)-(3-phenylmethoxyphenyl)methylidene]amino]thiourea
SMILESNC(=S)N/N=C(/c1cccc(Br)c1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H18BrN3OS/c22-18-10-4-8-16(12-18)20(24-25-21(23)27)17-9-5-11-19(13-17)26-14-15-6-2-1-3-7-15/h1-13H,14H2,(H3,23,25,27)/b24-20-
InChIKeyXVVXKTRICZNSGV-GFMRDNFCSA-N
MW440.37 g/mol
LogP4.61
Rot. Bonds6

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

[(E)-[(3-bromophenyl)-(3-phenylmethoxyphenyl)methylidene]amino]thiourea (PubChem CID 52941092) has the molecular formula C21H18BrN3OS and a molecular weight of 440.37 g/mol. Its IUPAC name is [(E)-[(3-bromophenyl)-(3-phenylmethoxyphenyl)methylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[(3-bromophenyl)-(3-phenylmethoxyphenyl)methylidene]amino]thiourea
PubChem CID52941092
Molecular FormulaC21H18BrN3OS
Molecular Weight440.37 g/mol
Exact Mass439.04
IUPAC Name[(E)-[(3-bromophenyl)-(3-phenylmethoxyphenyl)methylidene]amino]thiourea
SMILESNC(=S)N/N=C(/c1cccc(Br)c1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H18BrN3OS/c22-18-10-4-8-16(12-18)20(24-25-21(23)27)17-9-5-11-19(13-17)26-14-15-6-2-1-3-7-15/h1-13H,14H2,(H3,23,25,27)/b24-20-
InChIKeyXVVXKTRICZNSGV-GFMRDNFCSA-N
XLogP4.61
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 54.61
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)-[(3-bromophenyl)-(4-bromophenyl)methylidene]amino]thiourea
CID 46232850
[(Z)-[(3-bromophenyl)-(2,6-difluorophenyl)methylidene]amino]thiourea
CID 46232969
[[(3-bromophenyl)-(3-nitrophenyl)methylidene]amino]thiourea
CID 74411432
[(4-bromo-2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 168535095
[(Z)-[amino(phenyl)methylidene]amino] 3-[(3-bromophenoxy)methyl]benzoate
CID 19289983
1-[3-[(3-bromophenyl)methoxy]phenyl]propan-1-one
CID 114079103
[[2-(3-fluorophenoxy)-1-phenylethylidene]amino]thiourea
CID 138961460
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17115492
4-[(3-bromophenoxy)methyl]benzohydrazide
CID 63575146
[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]thiourea
CID 136836360
(1E)-N-(diaminomethylideneamino)-3-phenylmethoxybenzenecarboximidoyl cyanide
CID 123660195
3-bromo-N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]benzamide
CID 137069666

Frequently Asked Questions

What is the IUPAC name of [(E)-[(3-bromophenyl)-(3-phenylmethoxyphenyl)methylidene]amino]thiourea?
The IUPAC name of [(E)-[(3-bromophenyl)-(3-phenylmethoxyphenyl)methylidene]amino]thiourea (CID 52941092) is [(E)-[(3-bromophenyl)-(3-phenylmethoxyphenyl)methylidene]amino]thiourea.
What is the SMILES notation for [(E)-[(3-bromophenyl)-(3-phenylmethoxyphenyl)methylidene]amino]thiourea?
The canonical SMILES for [(E)-[(3-bromophenyl)-(3-phenylmethoxyphenyl)methylidene]amino]thiourea is NC(=S)N/N=C(/c1cccc(Br)c1)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of [(E)-[(3-bromophenyl)-(3-phenylmethoxyphenyl)methylidene]amino]thiourea?
The InChIKey is XVVXKTRICZNSGV-GFMRDNFCSA-N. The full InChI is InChI=1S/C21H18BrN3OS/c22-18-10-4-8-16(12-18)20(24-25-21(23)27)17-9-5-11-19(13-17)26-14-15-6-2-1-3-7-15/h1-13H,14H2,(H3,23,25,27)/b24-20-.
What are the key properties of [(E)-[(3-bromophenyl)-(3-phenylmethoxyphenyl)methylidene]amino]thiourea?
[(E)-[(3-bromophenyl)-(3-phenylmethoxyphenyl)methylidene]amino]thiourea has a molecular weight of 440.37 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(3-bromophenyl)-(3-phenylmethoxyphenyl)methylidene]amino]thiourea is sourced from PubChem (CID 52941092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).