N-(3-bromo-5-methylthiophen-2-yl)-N'-methylbenzenecarboximidamide

C13H13BrN2S — CID 102338988

IUPACN-(3-bromo-5-methylthiophen-2-yl)-N'-methylbenzenecarboximidamide
SMILESC/N=C(/Nc1sc(C)cc1Br)c1ccccc1
InChIInChI=1S/C13H13BrN2S/c1-9-8-11(14)13(17-9)16-12(15-2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,15,16)
InChIKeySDLRBFFAQVUNFI-UHFFFAOYSA-N
MW309.23 g/mol
LogP4.31
Rot. Bonds2

About N-(3-bromo-5-methylthiophen-2-yl)-N'-methylbenzenecarboximidamide

N-(3-bromo-5-methylthiophen-2-yl)-N'-methylbenzenecarboximidamide (PubChem CID 102338988) has the molecular formula C13H13BrN2S and a molecular weight of 309.23 g/mol. Its IUPAC name is N-(3-bromo-5-methylthiophen-2-yl)-N'-methylbenzenecarboximidamide.

Molecular Properties

Compound NameN-(3-bromo-5-methylthiophen-2-yl)-N'-methylbenzenecarboximidamide
PubChem CID102338988
Molecular FormulaC13H13BrN2S
Molecular Weight309.23 g/mol
Exact Mass308.00
IUPAC NameN-(3-bromo-5-methylthiophen-2-yl)-N'-methylbenzenecarboximidamide
SMILESC/N=C(/Nc1sc(C)cc1Br)c1ccccc1
InChIInChI=1S/C13H13BrN2S/c1-9-8-11(14)13(17-9)16-12(15-2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,15,16)
InChIKeySDLRBFFAQVUNFI-UHFFFAOYSA-N
XLogP4.31
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-methylthiophen-2-yl)-N'-methylbenzenecarboximidamide?
The IUPAC name of N-(3-bromo-5-methylthiophen-2-yl)-N'-methylbenzenecarboximidamide (CID 102338988) is N-(3-bromo-5-methylthiophen-2-yl)-N'-methylbenzenecarboximidamide.
What is the SMILES notation for N-(3-bromo-5-methylthiophen-2-yl)-N'-methylbenzenecarboximidamide?
The canonical SMILES for N-(3-bromo-5-methylthiophen-2-yl)-N'-methylbenzenecarboximidamide is C/N=C(/Nc1sc(C)cc1Br)c1ccccc1.
What is the InChIKey of N-(3-bromo-5-methylthiophen-2-yl)-N'-methylbenzenecarboximidamide?
The InChIKey is SDLRBFFAQVUNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2S/c1-9-8-11(14)13(17-9)16-12(15-2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,15,16).
What are the key properties of N-(3-bromo-5-methylthiophen-2-yl)-N'-methylbenzenecarboximidamide?
N-(3-bromo-5-methylthiophen-2-yl)-N'-methylbenzenecarboximidamide has a molecular weight of 309.23 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-methylthiophen-2-yl)-N'-methylbenzenecarboximidamide is sourced from PubChem (CID 102338988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).