N'-hydroxy-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide

C11H12N4OS — CID 107780293

IUPACN'-hydroxy-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(CSc2ncc[nH]2)cc1
InChIInChI=1S/C11H12N4OS/c12-10(15-16)9-3-1-8(2-4-9)7-17-11-13-5-6-14-11/h1-6,16H,7H2,(H2,12,15)(H,13,14)
InChIKeyKVBIOMVKTODTIF-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.80
Rot. Bonds4

About N'-hydroxy-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide

N'-hydroxy-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide (PubChem CID 107780293) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is N'-hydroxy-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide
PubChem CID107780293
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC NameN'-hydroxy-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(CSc2ncc[nH]2)cc1
InChIInChI=1S/C11H12N4OS/c12-10(15-16)9-3-1-8(2-4-9)7-17-11-13-5-6-14-11/h1-6,16H,7H2,(H2,12,15)(H,13,14)
InChIKeyKVBIOMVKTODTIF-UHFFFAOYSA-N
XLogP1.80
TPSA87.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.80
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-ethenylphenyl)methylsulfanyl]-1H-imidazole
CID 140963022
3-chloro-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide
CID 114000760
2-[4-(1H-imidazol-2-ylsulfanylmethyl)phenyl]ethyl-trimethoxysilane
CID 58868338
5-fluoro-2-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide
CID 114000764
2-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxypyridine-4-carboximidamide
CID 136981715
3,5-difluoro-N'-hydroxy-4-(1H-imidazol-2-ylsulfanyl)benzenecarboximidamide
CID 114000715
4-[(1H-imidazol-2-yldisulfanyl)methyl]benzoic acid
CID 10171532
2-[[4-(1H-imidazol-2-ylsulfanylmethyl)phenoxy]methyl]pyridine
CID 122142925
N'-hydroxy-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 76975728
N'-hydroxy-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide
CID 43125837
2-(1H-imidazol-2-ylsulfanylmethyl)pyrimidin-4-amine
CID 130608073
5-(1H-imidazol-2-ylsulfanylmethyl)thiophene-2-carbohydrazide
CID 107782850

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide (CID 107780293) is N'-hydroxy-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide is N/C(=N/O)c1ccc(CSc2ncc[nH]2)cc1.
What is the InChIKey of N'-hydroxy-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide?
The InChIKey is KVBIOMVKTODTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c12-10(15-16)9-3-1-8(2-4-9)7-17-11-13-5-6-14-11/h1-6,16H,7H2,(H2,12,15)(H,13,14).
What are the key properties of N'-hydroxy-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide?
N'-hydroxy-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide has a molecular weight of 248.31 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide is sourced from PubChem (CID 107780293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).