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

C6H11BrN4S — CID 25102741

IUPAC2-(1H-imidazol-5-yl)ethyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCCc1cnc[nH]1
InChIInChI=1S/C6H10N4S.BrH/c7-6(8)11-2-1-5-3-9-4-10-5;/h3-4H,1-2H2,(H3,7,8)(H,9,10);1H
InChIKeyFIXBOCUGFDYGEM-UHFFFAOYSA-N
MW251.15 g/mol
LogP1.16
Rot. Bonds3

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

2-(1H-imidazol-5-yl)ethyl carbamimidothioate;hydrobromide (PubChem CID 25102741) has the molecular formula C6H11BrN4S and a molecular weight of 251.15 g/mol. Its IUPAC name is 2-(1H-imidazol-5-yl)ethyl carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name2-(1H-imidazol-5-yl)ethyl carbamimidothioate;hydrobromide
PubChem CID25102741
Molecular FormulaC6H11BrN4S
Molecular Weight251.15 g/mol
Exact Mass249.99
IUPAC Name2-(1H-imidazol-5-yl)ethyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCCc1cnc[nH]1
InChIInChI=1S/C6H10N4S.BrH/c7-6(8)11-2-1-5-3-9-4-10-5;/h3-4H,1-2H2,(H3,7,8)(H,9,10);1H
InChIKeyFIXBOCUGFDYGEM-UHFFFAOYSA-N
XLogP1.16
TPSA78.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.15
LogP ≤ 51.16
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
Histamine Dihydrochloride
CID 5818
N,N-Dimethyl-1H-imidazole-4-ethanamine
CID 12656
2-(1H-Imidazol-5-yl)ethyl carbamimidothioate
CID 3692
Histamine Hydrochloride
CID 120160
Impromidine
CID 41376
2-(1H-Imidazol-5-yl)ethan-1-aminium
CID 25201573
N(alpha)-methylhistamine
CID 912
Imetit Dihydrobromide
CID 11957573
Vuf 8328
CID 10176414
1-(2-(1H-imidazol-4-yl)ethyl)-3-methylthiourea
CID 10397487
3-(4(5)-Imidazolyl)propylguanidine
CID 182527

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-5-yl)ethyl carbamimidothioate;hydrobromide?
The IUPAC name of 2-(1H-imidazol-5-yl)ethyl carbamimidothioate;hydrobromide (CID 25102741) is 2-(1H-imidazol-5-yl)ethyl carbamimidothioate;hydrobromide.
What is the SMILES notation for 2-(1H-imidazol-5-yl)ethyl carbamimidothioate;hydrobromide?
The canonical SMILES for 2-(1H-imidazol-5-yl)ethyl carbamimidothioate;hydrobromide is Br.[H]/N=C(\N)SCCc1cnc[nH]1.
What is the InChIKey of 2-(1H-imidazol-5-yl)ethyl carbamimidothioate;hydrobromide?
The InChIKey is FIXBOCUGFDYGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4S.BrH/c7-6(8)11-2-1-5-3-9-4-10-5;/h3-4H,1-2H2,(H3,7,8)(H,9,10);1H.
What are the key properties of 2-(1H-imidazol-5-yl)ethyl carbamimidothioate;hydrobromide?
2-(1H-imidazol-5-yl)ethyl carbamimidothioate;hydrobromide has a molecular weight of 251.15 g/mol, XLogP of 1.16, 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;hydrobromide is sourced from PubChem (CID 25102741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).