N-[3-[[amino(thiomorpholin-4-yl)methylidene]amino]propyl]-3-bromobenzamide

C15H21BrN4OS — CID 111094185

IUPACN-[3-[[amino(thiomorpholin-4-yl)methylidene]amino]propyl]-3-bromobenzamide
SMILESN/C(=N\CCCNC(=O)c1cccc(Br)c1)N1CCSCC1
InChIInChI=1S/C15H21BrN4OS/c16-13-4-1-3-12(11-13)14(21)18-5-2-6-19-15(17)20-7-9-22-10-8-20/h1,3-4,11H,2,5-10H2,(H2,17,19)(H,18,21)
InChIKeyRCJJEWLXMYIFDI-UHFFFAOYSA-N
MW385.33 g/mol
LogP1.93
Rot. Bonds5

About N-[3-[[amino(thiomorpholin-4-yl)methylidene]amino]propyl]-3-bromobenzamide

N-[3-[[amino(thiomorpholin-4-yl)methylidene]amino]propyl]-3-bromobenzamide (PubChem CID 111094185) has the molecular formula C15H21BrN4OS and a molecular weight of 385.33 g/mol. Its IUPAC name is N-[3-[[amino(thiomorpholin-4-yl)methylidene]amino]propyl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[3-[[amino(thiomorpholin-4-yl)methylidene]amino]propyl]-3-bromobenzamide
PubChem CID111094185
Molecular FormulaC15H21BrN4OS
Molecular Weight385.33 g/mol
Exact Mass384.06
IUPAC NameN-[3-[[amino(thiomorpholin-4-yl)methylidene]amino]propyl]-3-bromobenzamide
SMILESN/C(=N\CCCNC(=O)c1cccc(Br)c1)N1CCSCC1
InChIInChI=1S/C15H21BrN4OS/c16-13-4-1-3-12(11-13)14(21)18-5-2-6-19-15(17)20-7-9-22-10-8-20/h1,3-4,11H,2,5-10H2,(H2,17,19)(H,18,21)
InChIKeyRCJJEWLXMYIFDI-UHFFFAOYSA-N
XLogP1.93
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[amino(thiomorpholin-4-yl)methylidene]amino]propyl]-3-hydroxybenzamide
CID 111094339
N-[3-[[amino(morpholin-4-yl)methylidene]amino]propyl]-3-bromobenzamide
CID 111094139
N-[3-[[amino(piperidin-1-yl)methylidene]amino]propyl]-4-bromobenzamide
CID 111094043
N-[2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-bromobenzamide;hydroiodide
CID 111095125
N-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-3-bromobenzamide
CID 111095102
3-bromo-N-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]benzamide;hydroiodide
CID 111550533
3-bromo-N-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]benzamide
CID 110988762
N-(8-aminooctyl)-3-bromobenzamide
CID 54790956
N-[3-[[amino-(3-methoxyanilino)methylidene]amino]propyl]-3-bromobenzamide;hydroiodide
CID 111094126
3-bromo-N-dodecylbenzamide
CID 603918
2-[(3-bromobenzoyl)amino]ethyl carbamate
CID 83203374
3-bromo-N-(5-hydroxypentyl)benzamide
CID 107317897

Frequently Asked Questions

What is the IUPAC name of N-[3-[[amino(thiomorpholin-4-yl)methylidene]amino]propyl]-3-bromobenzamide?
The IUPAC name of N-[3-[[amino(thiomorpholin-4-yl)methylidene]amino]propyl]-3-bromobenzamide (CID 111094185) is N-[3-[[amino(thiomorpholin-4-yl)methylidene]amino]propyl]-3-bromobenzamide.
What is the SMILES notation for N-[3-[[amino(thiomorpholin-4-yl)methylidene]amino]propyl]-3-bromobenzamide?
The canonical SMILES for N-[3-[[amino(thiomorpholin-4-yl)methylidene]amino]propyl]-3-bromobenzamide is N/C(=N\CCCNC(=O)c1cccc(Br)c1)N1CCSCC1.
What is the InChIKey of N-[3-[[amino(thiomorpholin-4-yl)methylidene]amino]propyl]-3-bromobenzamide?
The InChIKey is RCJJEWLXMYIFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4OS/c16-13-4-1-3-12(11-13)14(21)18-5-2-6-19-15(17)20-7-9-22-10-8-20/h1,3-4,11H,2,5-10H2,(H2,17,19)(H,18,21).
What are the key properties of N-[3-[[amino(thiomorpholin-4-yl)methylidene]amino]propyl]-3-bromobenzamide?
N-[3-[[amino(thiomorpholin-4-yl)methylidene]amino]propyl]-3-bromobenzamide has a molecular weight of 385.33 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[amino(thiomorpholin-4-yl)methylidene]amino]propyl]-3-bromobenzamide is sourced from PubChem (CID 111094185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).