3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylbenzenecarboximidamide

C12H11BrN4S — CID 82799268

IUPAC3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2ncc(C)cn2)c(Br)c1
InChIInChI=1S/C12H11BrN4S/c1-7-5-16-12(17-6-7)18-10-3-2-8(11(14)15)4-9(10)13/h2-6H,1H3,(H3,14,15)
InChIKeyIIDIGFMYXDPDHX-UHFFFAOYSA-N
MW323.22 g/mol
LogP2.98
Rot. Bonds3

About 3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylbenzenecarboximidamide

3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylbenzenecarboximidamide (PubChem CID 82799268) has the molecular formula C12H11BrN4S and a molecular weight of 323.22 g/mol. Its IUPAC name is 3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylbenzenecarboximidamide
PubChem CID82799268
Molecular FormulaC12H11BrN4S
Molecular Weight323.22 g/mol
Exact Mass321.99
IUPAC Name3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2ncc(C)cn2)c(Br)c1
InChIInChI=1S/C12H11BrN4S/c1-7-5-16-12(17-6-7)18-10-3-2-8(11(14)15)4-9(10)13/h2-6H,1H3,(H3,14,15)
InChIKeyIIDIGFMYXDPDHX-UHFFFAOYSA-N
XLogP2.98
TPSA75.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[(5-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 114484173
3-bromo-4-butan-2-ylsulfanylbenzenecarboximidamide
CID 82799163
5-bromo-6-methylpyridine-3-carboximidamide
CID 83886236
3-bromo-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide
CID 107749969
3-bromo-4-(2-methylsulfonylethylsulfanyl)benzenecarboximidamide
CID 82799592
1-[3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine
CID 62912275
3-bromo-4-(4-methylphenoxy)benzenecarboximidamide
CID 82799325
3-chloro-4-(2,5-dimethylphenyl)sulfanylbenzenecarboximidamide
CID 63087256
4-methyl-2-pyrimidin-2-ylsulfanylbenzenecarboximidamide
CID 62306812
6,7-dibromonaphthalene-2-carboximidamide
CID 121232083
3-bromo-4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzenecarboximidamide
CID 82800276
3-bromo-4-[(5-bromo-3-pyridinyl)oxy]benzenecarboximidamide
CID 82799770

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylbenzenecarboximidamide?
The IUPAC name of 3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylbenzenecarboximidamide (CID 82799268) is 3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylbenzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylbenzenecarboximidamide?
The canonical SMILES for 3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylbenzenecarboximidamide is [H]/N=C(\N)c1ccc(Sc2ncc(C)cn2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylbenzenecarboximidamide?
The InChIKey is IIDIGFMYXDPDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4S/c1-7-5-16-12(17-6-7)18-10-3-2-8(11(14)15)4-9(10)13/h2-6H,1H3,(H3,14,15).
What are the key properties of 3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylbenzenecarboximidamide?
3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylbenzenecarboximidamide has a molecular weight of 323.22 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylbenzenecarboximidamide is sourced from PubChem (CID 82799268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).