3-[(6-aminosulfanyl-1H-benzimidazol-2-yl)amino]phenol

C13H12N4OS — CID 142335295

IUPAC3-[(6-aminosulfanyl-1H-benzimidazol-2-yl)amino]phenol
SMILESNSc1ccc2nc(Nc3cccc(O)c3)[nH]c2c1
InChIInChI=1S/C13H12N4OS/c14-19-10-4-5-11-12(7-10)17-13(16-11)15-8-2-1-3-9(18)6-8/h1-7,18H,14H2,(H2,15,16,17)
InChIKeyQZIRENQYJRNXDI-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.98
Rot. Bonds3

About 3-[(6-aminosulfanyl-1H-benzimidazol-2-yl)amino]phenol

3-[(6-aminosulfanyl-1H-benzimidazol-2-yl)amino]phenol (PubChem CID 142335295) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 3-[(6-aminosulfanyl-1H-benzimidazol-2-yl)amino]phenol.

Molecular Properties

Compound Name3-[(6-aminosulfanyl-1H-benzimidazol-2-yl)amino]phenol
PubChem CID142335295
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name3-[(6-aminosulfanyl-1H-benzimidazol-2-yl)amino]phenol
SMILESNSc1ccc2nc(Nc3cccc(O)c3)[nH]c2c1
InChIInChI=1S/C13H12N4OS/c14-19-10-4-5-11-12(7-10)17-13(16-11)15-8-2-1-3-9(18)6-8/h1-7,18H,14H2,(H2,15,16,17)
InChIKeyQZIRENQYJRNXDI-UHFFFAOYSA-N
XLogP2.98
TPSA86.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(3-hydroxyanilino)-1H-1,3,5-triazine-2,4-dione
CID 45093594
6-methoxy-N-(3-methoxyphenyl)-1H-benzimidazol-2-amine
CID 82562561
2-(4-ethylanilino)-3H-benzimidazole-5-carboxamide
CID 101429158
3-[(6-bromo-1H-benzimidazol-2-yl)amino]benzonitrile
CID 82563444
2-N-[3-(dimethylamino)phenyl]-3H-benzimidazole-2,5-diamine
CID 115376072
ethane;S-(2-methyl-3H-benzimidazol-5-yl)thiohydroxylamine
CID 156727544
2-(3-methylsulfonylanilino)-3H-benzimidazole-5-carboxylic acid
CID 82563075
N-[3-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]acetamide
CID 82562667
ethyl 2-(3-nitroanilino)-3H-benzimidazole-5-carboxylate
CID 82563148
1-N,4-N-bis(6-chloro-1H-benzimidazol-2-yl)benzene-1,4-diamine
CID 14688884
4-ethyl-2-(3-hydroxyanilino)-1H-pyrimidin-6-one
CID 135763936
2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid
CID 82563058

Frequently Asked Questions

What is the IUPAC name of 3-[(6-aminosulfanyl-1H-benzimidazol-2-yl)amino]phenol?
The IUPAC name of 3-[(6-aminosulfanyl-1H-benzimidazol-2-yl)amino]phenol (CID 142335295) is 3-[(6-aminosulfanyl-1H-benzimidazol-2-yl)amino]phenol.
What is the SMILES notation for 3-[(6-aminosulfanyl-1H-benzimidazol-2-yl)amino]phenol?
The canonical SMILES for 3-[(6-aminosulfanyl-1H-benzimidazol-2-yl)amino]phenol is NSc1ccc2nc(Nc3cccc(O)c3)[nH]c2c1.
What is the InChIKey of 3-[(6-aminosulfanyl-1H-benzimidazol-2-yl)amino]phenol?
The InChIKey is QZIRENQYJRNXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c14-19-10-4-5-11-12(7-10)17-13(16-11)15-8-2-1-3-9(18)6-8/h1-7,18H,14H2,(H2,15,16,17).
What are the key properties of 3-[(6-aminosulfanyl-1H-benzimidazol-2-yl)amino]phenol?
3-[(6-aminosulfanyl-1H-benzimidazol-2-yl)amino]phenol has a molecular weight of 272.33 g/mol, XLogP of 2.98, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-aminosulfanyl-1H-benzimidazol-2-yl)amino]phenol is sourced from PubChem (CID 142335295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).