2-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide

C9H17BrN4S2 — CID 54605061

IUPAC2-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide
SMILESBr.C(CSC1=NCCN1)CSC1=NCCN1
InChIInChI=1S/C9H16N4S2.BrH/c1(6-14-8-10-2-3-11-8)7-15-9-12-4-5-13-9;/h1-7H2,(H,10,11)(H,12,13);1H
InChIKeyAXXLIMMHRFFBOM-UHFFFAOYSA-N
MW325.30 g/mol
LogP1.34
Rot. Bonds4

About 2-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide

2-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide (PubChem CID 54605061) has the molecular formula C9H17BrN4S2 and a molecular weight of 325.30 g/mol. Its IUPAC name is 2-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide.

Molecular Properties

Compound Name2-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide
PubChem CID54605061
Molecular FormulaC9H17BrN4S2
Molecular Weight325.30 g/mol
Exact Mass324.01
IUPAC Name2-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide
SMILESBr.C(CSC1=NCCN1)CSC1=NCCN1
InChIInChI=1S/C9H16N4S2.BrH/c1(6-14-8-10-2-3-11-8)7-15-9-12-4-5-13-9;/h1-7H2,(H,10,11)(H,12,13);1H
InChIKeyAXXLIMMHRFFBOM-UHFFFAOYSA-N
XLogP1.34
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Imidazoline, 2-(3-aminopropylthio)-, dihydrobromide
CID 20916
2-Imidazoline, 2-(3-trimethylaminopropylthio)-, dihydrobromide
CID 22744
1,2-Ethanediamine, N-(4,5-dihydro-2-thiazolyl)-, monohydrobromide
CID 216948
N,N'-(Ethane-1,2-diyl)bis(5-methyl-1,3-thiazolidin-2-imine)--hydrogen chloride (1/2)
CID 3086768
1,2-Ethanediamine, N,N'-bis(5-(bromomethyl)-4,5-dihydro-2-thiazolyl)-, dihydrobromide
CID 3086774
2,2'-(Butane-1,4-diyldisulfanediyl)di(4,5-dihydro-1H-imidazole)--hydrogen bromide (1/1)
CID 54602983
1,4-Bis(2-imidazolin-2-thio)butane dihydrobromide
CID 45049569
diethylcarbamodithioic acid; 2-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butylsulfanyl]-4,5-dihydro-1H-imidazole
CID 54607870
N,N'-bis(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)ethane-1,2-diamine
CID 2968039
3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propan-1-amine
CID 20917
2-butylsulfanyl-4,5-dihydro-1H-imidazole;hydrobromide
CID 19240297
2-(Butylsulfanyl)-4,5-dihydro-1H-imidazole
CID 436971

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide?
The IUPAC name of 2-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide (CID 54605061) is 2-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide.
What is the SMILES notation for 2-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide?
The canonical SMILES for 2-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide is Br.C(CSC1=NCCN1)CSC1=NCCN1.
What is the InChIKey of 2-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide?
The InChIKey is AXXLIMMHRFFBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S2.BrH/c1(6-14-8-10-2-3-11-8)7-15-9-12-4-5-13-9;/h1-7H2,(H,10,11)(H,12,13);1H.
What are the key properties of 2-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide?
2-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide has a molecular weight of 325.30 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide is sourced from PubChem (CID 54605061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).