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

C14H11BrClN3S — CID 46233044

IUPAC[(E)-[(4-bromophenyl)-(4-chlorophenyl)methylidene]amino]thiourea
SMILESNC(=S)N/N=C(\c1ccc(Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C14H11BrClN3S/c15-11-5-1-9(2-6-11)13(18-19-14(17)20)10-3-7-12(16)8-4-10/h1-8H,(H3,17,19,20)/b18-13-
InChIKeyDEVACLPTKXLGBN-AQTBWJFISA-N
MW368.69 g/mol
LogP3.69
Rot. Bonds3

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

[(E)-[(4-bromophenyl)-(4-chlorophenyl)methylidene]amino]thiourea (PubChem CID 46233044) has the molecular formula C14H11BrClN3S and a molecular weight of 368.69 g/mol. Its IUPAC name is [(E)-[(4-bromophenyl)-(4-chlorophenyl)methylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[(4-bromophenyl)-(4-chlorophenyl)methylidene]amino]thiourea
PubChem CID46233044
Molecular FormulaC14H11BrClN3S
Molecular Weight368.69 g/mol
Exact Mass366.95
IUPAC Name[(E)-[(4-bromophenyl)-(4-chlorophenyl)methylidene]amino]thiourea
SMILESNC(=S)N/N=C(\c1ccc(Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C14H11BrClN3S/c15-11-5-1-9(2-6-11)13(18-19-14(17)20)10-3-7-12(16)8-4-10/h1-8H,(H3,17,19,20)/b18-13-
InChIKeyDEVACLPTKXLGBN-AQTBWJFISA-N
XLogP3.69
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.69
LogP ≤ 53.69
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)-[2-(4-bromophenoxy)-1-(4-chlorophenyl)ethylidene]amino]thiourea
CID 122189121
[[(3,4-dibromophenyl)-(3,5-dibromophenyl)methylidene]amino]thiourea
CID 74411431
[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea
CID 78165247
aminothiourea;(4-benzoylphenyl)-phenylmethanone;[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea
CID 158596091
[(Z)-[(3-bromophenyl)-(2,6-difluorophenyl)methylidene]amino]thiourea
CID 46232969
1-bromo-4-chlorobenzene
CID 7806
[1-(3-chloro-4-fluorophenyl)ethylideneamino]thiourea
CID 77059894
[(E)-1-(3-chloro-4-fluorophenyl)ethylideneamino]thiourea
CID 139080292
N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-2-phenylethanethioamide
CID 75541883
1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea
CID 18982691
[[(3-bromophenyl)-(3-nitrophenyl)methylidene]amino]thiourea
CID 74411432

Frequently Asked Questions

What is the IUPAC name of [(E)-[(4-bromophenyl)-(4-chlorophenyl)methylidene]amino]thiourea?
The IUPAC name of [(E)-[(4-bromophenyl)-(4-chlorophenyl)methylidene]amino]thiourea (CID 46233044) is [(E)-[(4-bromophenyl)-(4-chlorophenyl)methylidene]amino]thiourea.
What is the SMILES notation for [(E)-[(4-bromophenyl)-(4-chlorophenyl)methylidene]amino]thiourea?
The canonical SMILES for [(E)-[(4-bromophenyl)-(4-chlorophenyl)methylidene]amino]thiourea is NC(=S)N/N=C(\c1ccc(Cl)cc1)c1ccc(Br)cc1.
What is the InChIKey of [(E)-[(4-bromophenyl)-(4-chlorophenyl)methylidene]amino]thiourea?
The InChIKey is DEVACLPTKXLGBN-AQTBWJFISA-N. The full InChI is InChI=1S/C14H11BrClN3S/c15-11-5-1-9(2-6-11)13(18-19-14(17)20)10-3-7-12(16)8-4-10/h1-8H,(H3,17,19,20)/b18-13-.
What are the key properties of [(E)-[(4-bromophenyl)-(4-chlorophenyl)methylidene]amino]thiourea?
[(E)-[(4-bromophenyl)-(4-chlorophenyl)methylidene]amino]thiourea has a molecular weight of 368.69 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(4-bromophenyl)-(4-chlorophenyl)methylidene]amino]thiourea is sourced from PubChem (CID 46233044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).