3-[2-[(6-amino-1H-benzimidazol-2-yl)amino]ethylsulfanyl]propan-1-ol

C12H18N4OS — CID 106309029

IUPAC3-[2-[(6-amino-1H-benzimidazol-2-yl)amino]ethylsulfanyl]propan-1-ol
SMILESNc1ccc2nc(NCCSCCCO)[nH]c2c1
InChIInChI=1S/C12H18N4OS/c13-9-2-3-10-11(8-9)16-12(15-10)14-4-7-18-6-1-5-17/h2-3,8,17H,1,4-7,13H2,(H2,14,15,16)
InChIKeyFWIJXZZXNBUSKD-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.67
Rot. Bonds7

About 3-[2-[(6-amino-1H-benzimidazol-2-yl)amino]ethylsulfanyl]propan-1-ol

3-[2-[(6-amino-1H-benzimidazol-2-yl)amino]ethylsulfanyl]propan-1-ol (PubChem CID 106309029) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 3-[2-[(6-amino-1H-benzimidazol-2-yl)amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(6-amino-1H-benzimidazol-2-yl)amino]ethylsulfanyl]propan-1-ol
PubChem CID106309029
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name3-[2-[(6-amino-1H-benzimidazol-2-yl)amino]ethylsulfanyl]propan-1-ol
SMILESNc1ccc2nc(NCCSCCCO)[nH]c2c1
InChIInChI=1S/C12H18N4OS/c13-9-2-3-10-11(8-9)16-12(15-10)14-4-7-18-6-1-5-17/h2-3,8,17H,1,4-7,13H2,(H2,14,15,16)
InChIKeyFWIJXZZXNBUSKD-UHFFFAOYSA-N
XLogP1.67
TPSA86.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6-amino-1H-benzimidazol-2-yl)amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[(6-amino-1H-benzimidazol-2-yl)amino]ethylsulfanyl]propan-1-ol (CID 106309029) is 3-[2-[(6-amino-1H-benzimidazol-2-yl)amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[(6-amino-1H-benzimidazol-2-yl)amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[(6-amino-1H-benzimidazol-2-yl)amino]ethylsulfanyl]propan-1-ol is Nc1ccc2nc(NCCSCCCO)[nH]c2c1.
What is the InChIKey of 3-[2-[(6-amino-1H-benzimidazol-2-yl)amino]ethylsulfanyl]propan-1-ol?
The InChIKey is FWIJXZZXNBUSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c13-9-2-3-10-11(8-9)16-12(15-10)14-4-7-18-6-1-5-17/h2-3,8,17H,1,4-7,13H2,(H2,14,15,16).
What are the key properties of 3-[2-[(6-amino-1H-benzimidazol-2-yl)amino]ethylsulfanyl]propan-1-ol?
3-[2-[(6-amino-1H-benzimidazol-2-yl)amino]ethylsulfanyl]propan-1-ol has a molecular weight of 266.37 g/mol, XLogP of 1.67, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-amino-1H-benzimidazol-2-yl)amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106309029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).