[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid

C8H13BrN4O3S2 — CID 20507755

IUPAC[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid
SMILESC/N=C(\NCCSCc1[nH]cnc1Br)S(=O)(=O)O
InChIInChI=1S/C8H13BrN4O3S2/c1-10-8(18(14,15)16)11-2-3-17-4-6-7(9)13-5-12-6/h5H,2-4H2,1H3,(H,10,11)(H,12,13)(H,14,15,16)
InChIKeyPMDBYYVQBRRKRD-UHFFFAOYSA-N
MW357.26 g/mol
LogP0.87
Rot. Bonds5

About [2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid

[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid (PubChem CID 20507755) has the molecular formula C8H13BrN4O3S2 and a molecular weight of 357.26 g/mol. Its IUPAC name is [2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid.

Molecular Properties

Compound Name[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid
PubChem CID20507755
Molecular FormulaC8H13BrN4O3S2
Molecular Weight357.26 g/mol
Exact Mass355.96
IUPAC Name[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid
SMILESC/N=C(\NCCSCc1[nH]cnc1Br)S(=O)(=O)O
InChIInChI=1S/C8H13BrN4O3S2/c1-10-8(18(14,15)16)11-2-3-17-4-6-7(9)13-5-12-6/h5H,2-4H2,1H3,(H,10,11)(H,12,13)(H,14,15,16)
InChIKeyPMDBYYVQBRRKRD-UHFFFAOYSA-N
XLogP0.87
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid
CID 20507766
(Z)-1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
CID 23342758
1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-1-N'-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfinyl]ethyl]-2-nitroethene-1,1-diamine
CID 70621219
2-[2-[(4-ethyl-1H-imidazol-5-yl)methylsulfanyl]ethyl]guanidine;sulfuric acid
CID 70506379
1-cyano-3-[2-[[4-(hydrazinecarbonyl)-1H-imidazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine
CID 90646399
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-methyliminoacetic acid;hydrobromide
CID 70513585
2,2-bis(benzenesulfonyl)-N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]ethanimidamide
CID 54134478
[benzamido(methylsulfanyl)methylidene]-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]azanium iodide
CID 20508641
2-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-5-phenylmethoxy-1H-pyrimidin-6-one
CID 12951577
1-hydroxy-2-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine
CID 54560230
1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 87207464
ethoxy-N-methyl-N-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]phosphonamidic acid
CID 70562189

Frequently Asked Questions

What is the IUPAC name of [2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid?
The IUPAC name of [2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid (CID 20507755) is [2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid.
What is the SMILES notation for [2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid?
The canonical SMILES for [2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid is C/N=C(\NCCSCc1[nH]cnc1Br)S(=O)(=O)O.
What is the InChIKey of [2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid?
The InChIKey is PMDBYYVQBRRKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN4O3S2/c1-10-8(18(14,15)16)11-2-3-17-4-6-7(9)13-5-12-6/h5H,2-4H2,1H3,(H,10,11)(H,12,13)(H,14,15,16).
What are the key properties of [2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid?
[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid has a molecular weight of 357.26 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid is sourced from PubChem (CID 20507755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).