[[(3,4-dibromophenyl)-(3,5-dibromophenyl)methylidene]amino]thiourea

C14H9Br4N3S — CID 74411431

IUPAC[[(3,4-dibromophenyl)-(3,5-dibromophenyl)methylidene]amino]thiourea
SMILESNC(=S)NN=C(c1cc(Br)cc(Br)c1)c1ccc(Br)c(Br)c1
InChIInChI=1S/C14H9Br4N3S/c15-9-3-8(4-10(16)6-9)13(20-21-14(19)22)7-1-2-11(17)12(18)5-7/h1-6H,(H3,19,21,22)
InChIKeyUCXFJMNUEYBANI-UHFFFAOYSA-N
MW570.93 g/mol
LogP5.32
Rot. Bonds3

About [[(3,4-dibromophenyl)-(3,5-dibromophenyl)methylidene]amino]thiourea

[[(3,4-dibromophenyl)-(3,5-dibromophenyl)methylidene]amino]thiourea (PubChem CID 74411431) has the molecular formula C14H9Br4N3S and a molecular weight of 570.93 g/mol. Its IUPAC name is [[(3,4-dibromophenyl)-(3,5-dibromophenyl)methylidene]amino]thiourea.

Molecular Properties

Compound Name[[(3,4-dibromophenyl)-(3,5-dibromophenyl)methylidene]amino]thiourea
PubChem CID74411431
Molecular FormulaC14H9Br4N3S
Molecular Weight570.93 g/mol
Exact Mass566.73
IUPAC Name[[(3,4-dibromophenyl)-(3,5-dibromophenyl)methylidene]amino]thiourea
SMILESNC(=S)NN=C(c1cc(Br)cc(Br)c1)c1ccc(Br)c(Br)c1
InChIInChI=1S/C14H9Br4N3S/c15-9-3-8(4-10(16)6-9)13(20-21-14(19)22)7-1-2-11(17)12(18)5-7/h1-6H,(H3,19,21,22)
InChIKeyUCXFJMNUEYBANI-UHFFFAOYSA-N
XLogP5.32
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.93
LogP ≤ 55.32
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

[(E)-[(3-bromophenyl)-(4-bromophenyl)methylidene]amino]thiourea
CID 46232850
[(E)-[(4-bromophenyl)-(4-chlorophenyl)methylidene]amino]thiourea
CID 46233044
tetrasodium;[3-bromo-5-[C-(3-bromo-5-phosphonatooxyphenyl)-N-(carbamothioylamino)carbonimidoyl]phenyl] phosphate;hydride
CID 160696435
[(Z)-[(3-bromophenyl)-(2,6-difluorophenyl)methylidene]amino]thiourea
CID 46232969
[[(3-bromophenyl)-(3-nitrophenyl)methylidene]amino]thiourea
CID 74411432
[(E)-[(3-bromophenyl)-(3-phenylmethoxyphenyl)methylidene]amino]thiourea
CID 52941092
aminothiourea;(4-benzoylphenyl)-phenylmethanone;[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea
CID 158596091
[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea
CID 78165247
[[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane
CID 158634364
[[(4-nitrophenyl)-phenylmethylidene]amino]thiourea
CID 3633484
[(E)-[2-(4-bromophenoxy)-1-(4-chlorophenyl)ethylidene]amino]thiourea
CID 122189121
[1-(4-ethylphenyl)ethylideneamino]thiourea
CID 3004060

Frequently Asked Questions

What is the IUPAC name of [[(3,4-dibromophenyl)-(3,5-dibromophenyl)methylidene]amino]thiourea?
The IUPAC name of [[(3,4-dibromophenyl)-(3,5-dibromophenyl)methylidene]amino]thiourea (CID 74411431) is [[(3,4-dibromophenyl)-(3,5-dibromophenyl)methylidene]amino]thiourea.
What is the SMILES notation for [[(3,4-dibromophenyl)-(3,5-dibromophenyl)methylidene]amino]thiourea?
The canonical SMILES for [[(3,4-dibromophenyl)-(3,5-dibromophenyl)methylidene]amino]thiourea is NC(=S)NN=C(c1cc(Br)cc(Br)c1)c1ccc(Br)c(Br)c1.
What is the InChIKey of [[(3,4-dibromophenyl)-(3,5-dibromophenyl)methylidene]amino]thiourea?
The InChIKey is UCXFJMNUEYBANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br4N3S/c15-9-3-8(4-10(16)6-9)13(20-21-14(19)22)7-1-2-11(17)12(18)5-7/h1-6H,(H3,19,21,22).
What are the key properties of [[(3,4-dibromophenyl)-(3,5-dibromophenyl)methylidene]amino]thiourea?
[[(3,4-dibromophenyl)-(3,5-dibromophenyl)methylidene]amino]thiourea has a molecular weight of 570.93 g/mol, XLogP of 5.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3,4-dibromophenyl)-(3,5-dibromophenyl)methylidene]amino]thiourea is sourced from PubChem (CID 74411431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).