trimethyl-[2-(N'-methylcarbamimidoyl)sulfanylethyl]azanium;bromide;hydrobromide

C7H19Br2N3S — CID 56842718

IUPACtrimethyl-[2-(N'-methylcarbamimidoyl)sulfanylethyl]azanium;bromide;hydrobromide
SMILESBr.C/N=C(\N)SCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C7H18N3S.2BrH/c1-9-7(8)11-6-5-10(2,3)4;;/h5-6H2,1-4H3,(H2,8,9);2*1H/q+1;;/p-1
InChIKeyWQTMNKLHXSUVMM-UHFFFAOYSA-M
MW337.13 g/mol
LogP-2.05
Rot. Bonds3

About trimethyl-[2-(N'-methylcarbamimidoyl)sulfanylethyl]azanium;bromide;hydrobromide

trimethyl-[2-(N'-methylcarbamimidoyl)sulfanylethyl]azanium;bromide;hydrobromide (PubChem CID 56842718) has the molecular formula C7H19Br2N3S and a molecular weight of 337.13 g/mol. Its IUPAC name is trimethyl-[2-(N'-methylcarbamimidoyl)sulfanylethyl]azanium;bromide;hydrobromide.

Molecular Properties

Compound Nametrimethyl-[2-(N'-methylcarbamimidoyl)sulfanylethyl]azanium;bromide;hydrobromide
PubChem CID56842718
Molecular FormulaC7H19Br2N3S
Molecular Weight337.13 g/mol
Exact Mass334.97
IUPAC Nametrimethyl-[2-(N'-methylcarbamimidoyl)sulfanylethyl]azanium;bromide;hydrobromide
SMILESBr.C/N=C(\N)SCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C7H18N3S.2BrH/c1-9-7(8)11-6-5-10(2,3)4;;/h5-6H2,1-4H3,(H2,8,9);2*1H/q+1;;/p-1
InChIKeyWQTMNKLHXSUVMM-UHFFFAOYSA-M
XLogP-2.05
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.13
LogP ≤ 5-2.05
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Pseudourea, 2-(2-aminoethyl)-1-methyl-2-thio-, dihydrobromide
CID 204337
Ammonium, (2-((imino(methylamino)methyl)thio)ethyl)triethyl-, bromide, monohydrobromide
CID 214863
Ammonium, (2-(amidinothio)ethyl)trimethyl-, bromide, monohydrobromide
CID 28898
Pseudourea, 2-(2-aminoethyl)-1,3-diethyl-2-thio-, dihydrobromide
CID 74140
Pseudourea, 2-(2-aminoethyl)-1-ethyl-2-thio-, dihydrobromide
CID 102153
Pseudourea, 2-(2-aminoethyl)-2-thio-1,3,3-trimethyl-, methylbromide, hydrobromide
CID 113683
2-(Dimethylamino)ethyl N,N'-diethylcarbamimidothioate--hydrogen bromide (1/2)
CID 121119
Pseudourea, 2-(2-aminoethyl)-1,3-dimethyl-2-thio-, dihydrobromide
CID 204960
Pseudourea, 1,3-dimethyl-2-(2-(dimethylamino)ethyl)-2-thio-, dihydrobromide
CID 205525
Pseudourea, 2-(2-(diethylamino)ethyl)-1,3-dimethyl-2-thio-, dihydrobromide
CID 205527
2-(2-(Dimethylamino)ethyl)-1,3,3-trimethyl-2-thiopseudourea dihydrobromide
CID 3063090
N-Methyldimaprit
CID 125756

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(N'-methylcarbamimidoyl)sulfanylethyl]azanium;bromide;hydrobromide?
The IUPAC name of trimethyl-[2-(N'-methylcarbamimidoyl)sulfanylethyl]azanium;bromide;hydrobromide (CID 56842718) is trimethyl-[2-(N'-methylcarbamimidoyl)sulfanylethyl]azanium;bromide;hydrobromide.
What is the SMILES notation for trimethyl-[2-(N'-methylcarbamimidoyl)sulfanylethyl]azanium;bromide;hydrobromide?
The canonical SMILES for trimethyl-[2-(N'-methylcarbamimidoyl)sulfanylethyl]azanium;bromide;hydrobromide is Br.C/N=C(\N)SCC[N+](C)(C)C.[Br-].
What is the InChIKey of trimethyl-[2-(N'-methylcarbamimidoyl)sulfanylethyl]azanium;bromide;hydrobromide?
The InChIKey is WQTMNKLHXSUVMM-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H18N3S.2BrH/c1-9-7(8)11-6-5-10(2,3)4;;/h5-6H2,1-4H3,(H2,8,9);2*1H/q+1;;/p-1.
What are the key properties of trimethyl-[2-(N'-methylcarbamimidoyl)sulfanylethyl]azanium;bromide;hydrobromide?
trimethyl-[2-(N'-methylcarbamimidoyl)sulfanylethyl]azanium;bromide;hydrobromide has a molecular weight of 337.13 g/mol, XLogP of -2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(N'-methylcarbamimidoyl)sulfanylethyl]azanium;bromide;hydrobromide is sourced from PubChem (CID 56842718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).