methyl 4-hydroxy-1H-imidazole-5-carboximidothioate

C5H7N3OS — CID 135778841

IUPACmethyl 4-hydroxy-1H-imidazole-5-carboximidothioate
SMILES[H]/N=C(\SC)c1[nH]cnc1O
InChIInChI=1S/C5H7N3OS/c1-10-4(6)3-5(9)8-2-7-3/h2,6,9H,1H3,(H,7,8)/b6-4-
InChIKeyMXLVJVKOESRULG-XQRVVYSFSA-N
MW157.20 g/mol
LogP0.80
Rot. Bonds1

About methyl 4-hydroxy-1H-imidazole-5-carboximidothioate

methyl 4-hydroxy-1H-imidazole-5-carboximidothioate (PubChem CID 135778841) has the molecular formula C5H7N3OS and a molecular weight of 157.20 g/mol. Its IUPAC name is methyl 4-hydroxy-1H-imidazole-5-carboximidothioate.

Molecular Properties

Compound Namemethyl 4-hydroxy-1H-imidazole-5-carboximidothioate
PubChem CID135778841
Molecular FormulaC5H7N3OS
Molecular Weight157.20 g/mol
Exact Mass157.03
IUPAC Namemethyl 4-hydroxy-1H-imidazole-5-carboximidothioate
SMILES[H]/N=C(\SC)c1[nH]cnc1O
InChIInChI=1S/C5H7N3OS/c1-10-4(6)3-5(9)8-2-7-3/h2,6,9H,1H3,(H,7,8)/b6-4-
InChIKeyMXLVJVKOESRULG-XQRVVYSFSA-N
XLogP0.80
TPSA72.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.20
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

4-hydroxy-1H-imidazole-5-carbonitrile
CID 337100
4-methyl-1H-imidazol-5-ol
CID 54352844
5-(Aminomethylidene)imidazol-4-one
CID 135768762
4-Hydroxy-1H-imidazole-5-carbothioamide
CID 2771460
4-hydroxy-1H-imidazole-5-carboximidamide
CID 136203120
4-(((2-Aminoethyl)thio)methyl)-1H-imidazol-5-ol
CID 12951536
S-methyl 4-hydroxy-1H-imidazole-5-carbothioate
CID 135778875
4-hydroxy-N'-methyl-1H-imidazole-5-carboximidamide
CID 135966161

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-1H-imidazole-5-carboximidothioate?
The IUPAC name of methyl 4-hydroxy-1H-imidazole-5-carboximidothioate (CID 135778841) is methyl 4-hydroxy-1H-imidazole-5-carboximidothioate.
What is the SMILES notation for methyl 4-hydroxy-1H-imidazole-5-carboximidothioate?
The canonical SMILES for methyl 4-hydroxy-1H-imidazole-5-carboximidothioate is [H]/N=C(\SC)c1[nH]cnc1O.
What is the InChIKey of methyl 4-hydroxy-1H-imidazole-5-carboximidothioate?
The InChIKey is MXLVJVKOESRULG-XQRVVYSFSA-N. The full InChI is InChI=1S/C5H7N3OS/c1-10-4(6)3-5(9)8-2-7-3/h2,6,9H,1H3,(H,7,8)/b6-4-.
What are the key properties of methyl 4-hydroxy-1H-imidazole-5-carboximidothioate?
methyl 4-hydroxy-1H-imidazole-5-carboximidothioate has a molecular weight of 157.20 g/mol, XLogP of 0.80, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-1H-imidazole-5-carboximidothioate is sourced from PubChem (CID 135778841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).