N'-hydroxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzenecarboximidamide

C15H14N4OS — CID 76975219

IUPACN'-hydroxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzenecarboximidamide
SMILESCc1ccc2nc(Sc3ccccc3C(N)=NO)[nH]c2c1
InChIInChI=1S/C15H14N4OS/c1-9-6-7-11-12(8-9)18-15(17-11)21-13-5-3-2-4-10(13)14(16)19-20/h2-8,20H,1H3,(H2,16,19)(H,17,18)
InChIKeyTZWHCECBLWBILS-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.12
Rot. Bonds3

About N'-hydroxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzenecarboximidamide

N'-hydroxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzenecarboximidamide (PubChem CID 76975219) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is N'-hydroxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzenecarboximidamide
PubChem CID76975219
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC NameN'-hydroxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzenecarboximidamide
SMILESCc1ccc2nc(Sc3ccccc3C(N)=NO)[nH]c2c1
InChIInChI=1S/C15H14N4OS/c1-9-6-7-11-12(8-9)18-15(17-11)21-13-5-3-2-4-10(13)14(16)19-20/h2-8,20H,1H3,(H2,16,19)(H,17,18)
InChIKeyTZWHCECBLWBILS-UHFFFAOYSA-N
XLogP3.12
TPSA87.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.12
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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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzenecarboximidamide (CID 76975219) is N'-hydroxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzenecarboximidamide is Cc1ccc2nc(Sc3ccccc3C(N)=NO)[nH]c2c1.
What is the InChIKey of N'-hydroxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzenecarboximidamide?
The InChIKey is TZWHCECBLWBILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-9-6-7-11-12(8-9)18-15(17-11)21-13-5-3-2-4-10(13)14(16)19-20/h2-8,20H,1H3,(H2,16,19)(H,17,18).
What are the key properties of N'-hydroxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzenecarboximidamide?
N'-hydroxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzenecarboximidamide has a molecular weight of 298.37 g/mol, XLogP of 3.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzenecarboximidamide is sourced from PubChem (CID 76975219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).