2-(1H-imidazol-5-yl)ethyl N,N,N'-trimethylcarbamimidothioate;hydrobromide

C9H17BrN4S — CID 45259450

IUPAC2-(1H-imidazol-5-yl)ethyl N,N,N'-trimethylcarbamimidothioate;hydrobromide
SMILESBr.C/N=C(/SCCc1cnc[nH]1)N(C)C
InChIInChI=1S/C9H16N4S.BrH/c1-10-9(13(2)3)14-5-4-8-6-11-7-12-8;/h6-7H,4-5H2,1-3H3,(H,11,12);1H/b10-9+;
InChIKeyBHTPNNUNZQOCRH-RRABGKBLSA-N
MW293.23 g/mol
LogP1.81
Rot. Bonds3

About 2-(1H-imidazol-5-yl)ethyl N,N,N'-trimethylcarbamimidothioate;hydrobromide

2-(1H-imidazol-5-yl)ethyl N,N,N'-trimethylcarbamimidothioate;hydrobromide (PubChem CID 45259450) has the molecular formula C9H17BrN4S and a molecular weight of 293.23 g/mol. Its IUPAC name is 2-(1H-imidazol-5-yl)ethyl N,N,N'-trimethylcarbamimidothioate;hydrobromide.

Molecular Properties

Compound Name2-(1H-imidazol-5-yl)ethyl N,N,N'-trimethylcarbamimidothioate;hydrobromide
PubChem CID45259450
Molecular FormulaC9H17BrN4S
Molecular Weight293.23 g/mol
Exact Mass292.04
IUPAC Name2-(1H-imidazol-5-yl)ethyl N,N,N'-trimethylcarbamimidothioate;hydrobromide
SMILESBr.C/N=C(/SCCc1cnc[nH]1)N(C)C
InChIInChI=1S/C9H16N4S.BrH/c1-10-9(13(2)3)14-5-4-8-6-11-7-12-8;/h6-7H,4-5H2,1-3H3,(H,11,12);1H/b10-9+;
InChIKeyBHTPNNUNZQOCRH-RRABGKBLSA-N
XLogP1.81
TPSA44.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(1H-imidazol-5-yl)ethyl N,N,N'-trimethylcarbamimidothioate;hydrobromide?
The IUPAC name of 2-(1H-imidazol-5-yl)ethyl N,N,N'-trimethylcarbamimidothioate;hydrobromide (CID 45259450) is 2-(1H-imidazol-5-yl)ethyl N,N,N'-trimethylcarbamimidothioate;hydrobromide.
What is the SMILES notation for 2-(1H-imidazol-5-yl)ethyl N,N,N'-trimethylcarbamimidothioate;hydrobromide?
The canonical SMILES for 2-(1H-imidazol-5-yl)ethyl N,N,N'-trimethylcarbamimidothioate;hydrobromide is Br.C/N=C(/SCCc1cnc[nH]1)N(C)C.
What is the InChIKey of 2-(1H-imidazol-5-yl)ethyl N,N,N'-trimethylcarbamimidothioate;hydrobromide?
The InChIKey is BHTPNNUNZQOCRH-RRABGKBLSA-N. The full InChI is InChI=1S/C9H16N4S.BrH/c1-10-9(13(2)3)14-5-4-8-6-11-7-12-8;/h6-7H,4-5H2,1-3H3,(H,11,12);1H/b10-9+;.
What are the key properties of 2-(1H-imidazol-5-yl)ethyl N,N,N'-trimethylcarbamimidothioate;hydrobromide?
2-(1H-imidazol-5-yl)ethyl N,N,N'-trimethylcarbamimidothioate;hydrobromide has a molecular weight of 293.23 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-5-yl)ethyl N,N,N'-trimethylcarbamimidothioate;hydrobromide is sourced from PubChem (CID 45259450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).