3-[(4-hydroxyanilino)methyl]-1H-benzimidazole-2-thione;hydrochloride

C14H14ClN3OS — CID 3056308

IUPAC3-[(4-hydroxyanilino)methyl]-1H-benzimidazole-2-thione;hydrochloride
SMILESCl.Oc1ccc(NCn2c(=S)[nH]c3ccccc32)cc1
InChIInChI=1S/C14H13N3OS.ClH/c18-11-7-5-10(6-8-11)15-9-17-13-4-2-1-3-12(13)16-14(17)19;/h1-8,15,18H,9H2,(H,16,19);1H
InChIKeyGIIDMASDVLFXDX-UHFFFAOYSA-N
MW307.81 g/mol
LogP3.90
Rot. Bonds3

About 3-[(4-hydroxyanilino)methyl]-1H-benzimidazole-2-thione;hydrochloride

3-[(4-hydroxyanilino)methyl]-1H-benzimidazole-2-thione;hydrochloride (PubChem CID 3056308) has the molecular formula C14H14ClN3OS and a molecular weight of 307.81 g/mol. Its IUPAC name is 3-[(4-hydroxyanilino)methyl]-1H-benzimidazole-2-thione;hydrochloride.

Molecular Properties

Compound Name3-[(4-hydroxyanilino)methyl]-1H-benzimidazole-2-thione;hydrochloride
PubChem CID3056308
Molecular FormulaC14H14ClN3OS
Molecular Weight307.81 g/mol
Exact Mass307.05
IUPAC Name3-[(4-hydroxyanilino)methyl]-1H-benzimidazole-2-thione;hydrochloride
SMILESCl.Oc1ccc(NCn2c(=S)[nH]c3ccccc32)cc1
InChIInChI=1S/C14H13N3OS.ClH/c18-11-7-5-10(6-8-11)15-9-17-13-4-2-1-3-12(13)16-14(17)19;/h1-8,15,18H,9H2,(H,16,19);1H
InChIKeyGIIDMASDVLFXDX-UHFFFAOYSA-N
XLogP3.90
TPSA52.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.81
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxyanilino)methyl]-1H-benzimidazole-2-thione;hydrochloride?
The IUPAC name of 3-[(4-hydroxyanilino)methyl]-1H-benzimidazole-2-thione;hydrochloride (CID 3056308) is 3-[(4-hydroxyanilino)methyl]-1H-benzimidazole-2-thione;hydrochloride.
What is the SMILES notation for 3-[(4-hydroxyanilino)methyl]-1H-benzimidazole-2-thione;hydrochloride?
The canonical SMILES for 3-[(4-hydroxyanilino)methyl]-1H-benzimidazole-2-thione;hydrochloride is Cl.Oc1ccc(NCn2c(=S)[nH]c3ccccc32)cc1.
What is the InChIKey of 3-[(4-hydroxyanilino)methyl]-1H-benzimidazole-2-thione;hydrochloride?
The InChIKey is GIIDMASDVLFXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS.ClH/c18-11-7-5-10(6-8-11)15-9-17-13-4-2-1-3-12(13)16-14(17)19;/h1-8,15,18H,9H2,(H,16,19);1H.
What are the key properties of 3-[(4-hydroxyanilino)methyl]-1H-benzimidazole-2-thione;hydrochloride?
3-[(4-hydroxyanilino)methyl]-1H-benzimidazole-2-thione;hydrochloride has a molecular weight of 307.81 g/mol, XLogP of 3.90, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxyanilino)methyl]-1H-benzimidazole-2-thione;hydrochloride is sourced from PubChem (CID 3056308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).