2-(1H-imidazol-5-yl)ethyl carbamimidothioate;dihydrobromide

C6H12Br2N4S — CID 11957573

IUPAC2-(1H-imidazol-5-yl)ethyl carbamimidothioate;dihydrobromide
SMILESBr.Br.[H]/N=C(\N)SCCc1cnc[nH]1
InChIInChI=1S/C6H10N4S.2BrH/c7-6(8)11-2-1-5-3-9-4-10-5;;/h3-4H,1-2H2,(H3,7,8)(H,9,10);2*1H
InChIKeyDOBOYMKCRRLTRF-UHFFFAOYSA-N
MW332.07 g/mol
LogP1.73
Rot. Bonds3

About 2-(1H-imidazol-5-yl)ethyl carbamimidothioate;dihydrobromide

2-(1H-imidazol-5-yl)ethyl carbamimidothioate;dihydrobromide (PubChem CID 11957573) has the molecular formula C6H12Br2N4S and a molecular weight of 332.07 g/mol. Its IUPAC name is 2-(1H-imidazol-5-yl)ethyl carbamimidothioate;dihydrobromide.

Molecular Properties

Compound Name2-(1H-imidazol-5-yl)ethyl carbamimidothioate;dihydrobromide
PubChem CID11957573
Molecular FormulaC6H12Br2N4S
Molecular Weight332.07 g/mol
Exact Mass329.91
IUPAC Name2-(1H-imidazol-5-yl)ethyl carbamimidothioate;dihydrobromide
SMILESBr.Br.[H]/N=C(\N)SCCc1cnc[nH]1
InChIInChI=1S/C6H10N4S.2BrH/c7-6(8)11-2-1-5-3-9-4-10-5;;/h3-4H,1-2H2,(H3,7,8)(H,9,10);2*1H
InChIKeyDOBOYMKCRRLTRF-UHFFFAOYSA-N
XLogP1.73
TPSA78.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.07
LogP ≤ 51.73
H-Bond Donors ≤ 53
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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Related Compounds

Histamine
CID 774
2-(1H-Imidazol-5-yl)ethyl carbamimidothioate
CID 3692
Histamine Hydrochloride
CID 120160
2-(1H-Imidazol-5-yl)ethan-1-aminium
CID 25201573
N(alpha)-methylhistamine
CID 912
Vuf 8328
CID 10176414
2-(1H-imidazol-5-yl)ethyl carbamimidothioate;hydrobromide
CID 25102741
1-(2-(1H-imidazol-4-yl)ethyl)-3-methylthiourea
CID 10397487
1H-2-imidazolyl 2-(1H-4-imidazolyl)ethyl sulfide
CID 15212461
Histamine monohydrobromide
CID 45259430
Thiaburimamide
CID 3034473
1-cyano-2-[3-(1H-imidazol-5-yl)propyl]-3-(2-methylsulfanylethyl)guanidine
CID 44267951

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-5-yl)ethyl carbamimidothioate;dihydrobromide?
The IUPAC name of 2-(1H-imidazol-5-yl)ethyl carbamimidothioate;dihydrobromide (CID 11957573) is 2-(1H-imidazol-5-yl)ethyl carbamimidothioate;dihydrobromide.
What is the SMILES notation for 2-(1H-imidazol-5-yl)ethyl carbamimidothioate;dihydrobromide?
The canonical SMILES for 2-(1H-imidazol-5-yl)ethyl carbamimidothioate;dihydrobromide is Br.Br.[H]/N=C(\N)SCCc1cnc[nH]1.
What is the InChIKey of 2-(1H-imidazol-5-yl)ethyl carbamimidothioate;dihydrobromide?
The InChIKey is DOBOYMKCRRLTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4S.2BrH/c7-6(8)11-2-1-5-3-9-4-10-5;;/h3-4H,1-2H2,(H3,7,8)(H,9,10);2*1H.
What are the key properties of 2-(1H-imidazol-5-yl)ethyl carbamimidothioate;dihydrobromide?
2-(1H-imidazol-5-yl)ethyl carbamimidothioate;dihydrobromide has a molecular weight of 332.07 g/mol, XLogP of 1.73, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-5-yl)ethyl carbamimidothioate;dihydrobromide is sourced from PubChem (CID 11957573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).