N,N'-bis[(5-bromothiophen-2-yl)methylideneamino]hexanediamide

C16H16Br2N4O2S2 — CID 5114030

IUPACN,N'-bis[(5-bromothiophen-2-yl)methylideneamino]hexanediamide
SMILESO=C(CCCCC(=O)NN=Cc1ccc(Br)s1)NN=Cc1ccc(Br)s1
InChIInChI=1S/C16H16Br2N4O2S2/c17-13-7-5-11(25-13)9-19-21-15(23)3-1-2-4-16(24)22-20-10-12-6-8-14(18)26-12/h5-10H,1-4H2,(H,21,23)(H,22,24)
InChIKeyXPUJPXIPYGOGCR-UHFFFAOYSA-N
MW520.27 g/mol
LogP4.50
Rot. Bonds9

About N,N'-bis[(5-bromothiophen-2-yl)methylideneamino]hexanediamide

N,N'-bis[(5-bromothiophen-2-yl)methylideneamino]hexanediamide (PubChem CID 5114030) has the molecular formula C16H16Br2N4O2S2 and a molecular weight of 520.27 g/mol. Its IUPAC name is N,N'-bis[(5-bromothiophen-2-yl)methylideneamino]hexanediamide.

Molecular Properties

Compound NameN,N'-bis[(5-bromothiophen-2-yl)methylideneamino]hexanediamide
PubChem CID5114030
Molecular FormulaC16H16Br2N4O2S2
Molecular Weight520.27 g/mol
Exact Mass517.91
IUPAC NameN,N'-bis[(5-bromothiophen-2-yl)methylideneamino]hexanediamide
SMILESO=C(CCCCC(=O)NN=Cc1ccc(Br)s1)NN=Cc1ccc(Br)s1
InChIInChI=1S/C16H16Br2N4O2S2/c17-13-7-5-11(25-13)9-19-21-15(23)3-1-2-4-16(24)22-20-10-12-6-8-14(18)26-12/h5-10H,1-4H2,(H,21,23)(H,22,24)
InChIKeyXPUJPXIPYGOGCR-UHFFFAOYSA-N
XLogP4.50
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.27
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]hexanamide
CID 6167295
N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-3-phenylpropanamide
CID 5394131
N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-2-cyanoacetamide
CID 5375065
N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 6163037
N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-2-(2-oxo-1-pyridinyl)acetamide
CID 8884016
N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]pyridine-4-carboxamide
CID 5404552
tert-butyl N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]carbamate
CID 6391739
N-[(5-bromothiophen-2-yl)methylideneamino]-2-chlorobenzamide
CID 715930
N-[(E)-(5-bromothiophen-2-yl)methylideneamino]pyridine-4-carboxamide
CID 6869053
N-[(5-bromothiophen-2-yl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 1035045
N-[(5-bromothiophen-2-yl)methylideneamino]naphthalene-1-carboxamide
CID 5185325
N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-2,2-diphenylacetamide
CID 5432164

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(5-bromothiophen-2-yl)methylideneamino]hexanediamide?
The IUPAC name of N,N'-bis[(5-bromothiophen-2-yl)methylideneamino]hexanediamide (CID 5114030) is N,N'-bis[(5-bromothiophen-2-yl)methylideneamino]hexanediamide.
What is the SMILES notation for N,N'-bis[(5-bromothiophen-2-yl)methylideneamino]hexanediamide?
The canonical SMILES for N,N'-bis[(5-bromothiophen-2-yl)methylideneamino]hexanediamide is O=C(CCCCC(=O)NN=Cc1ccc(Br)s1)NN=Cc1ccc(Br)s1.
What is the InChIKey of N,N'-bis[(5-bromothiophen-2-yl)methylideneamino]hexanediamide?
The InChIKey is XPUJPXIPYGOGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2N4O2S2/c17-13-7-5-11(25-13)9-19-21-15(23)3-1-2-4-16(24)22-20-10-12-6-8-14(18)26-12/h5-10H,1-4H2,(H,21,23)(H,22,24).
What are the key properties of N,N'-bis[(5-bromothiophen-2-yl)methylideneamino]hexanediamide?
N,N'-bis[(5-bromothiophen-2-yl)methylideneamino]hexanediamide has a molecular weight of 520.27 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(5-bromothiophen-2-yl)methylideneamino]hexanediamide is sourced from PubChem (CID 5114030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).