1-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-3-butoxypropan-2-ol

C14H21N3O2S — CID 107263368

IUPAC1-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-3-butoxypropan-2-ol
SMILESCCCCOCC(O)CSc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C14H21N3O2S/c1-2-3-6-19-8-11(18)9-20-14-16-12-5-4-10(15)7-13(12)17-14/h4-5,7,11,18H,2-3,6,8-9,15H2,1H3,(H,16,17)
InChIKeyRARFSEQOGAKRLW-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.41
Rot. Bonds8

About 1-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-3-butoxypropan-2-ol

1-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-3-butoxypropan-2-ol (PubChem CID 107263368) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-3-butoxypropan-2-ol.

Molecular Properties

Compound Name1-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-3-butoxypropan-2-ol
PubChem CID107263368
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name1-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-3-butoxypropan-2-ol
SMILESCCCCOCC(O)CSc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C14H21N3O2S/c1-2-3-6-19-8-11(18)9-20-14-16-12-5-4-10(15)7-13(12)17-14/h4-5,7,11,18H,2-3,6,8-9,15H2,1H3,(H,16,17)
InChIKeyRARFSEQOGAKRLW-UHFFFAOYSA-N
XLogP2.41
TPSA84.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.41
H-Bond Donors ≤ 53
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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Related Compounds

1-(1H-benzimidazol-2-ylsulfanyl)-3-butoxypropan-2-ol
CID 107264062
1-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-3-propan-2-yloxypropan-2-ol
CID 60670681
1-[(3,4-dimethoxyphenyl)methoxy]-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-ol
CID 24687104
2-[2-(diethylamino)ethylsulfanyl]-3H-benzimidazol-5-amine
CID 61358076
ethyl 2-amino-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 62875441
1-butoxy-3-phenylsulfanylpropan-2-ol
CID 12063877
2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine
CID 54958043
1-[4-[3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
CID 51223145
1-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3-undecoxypropan-2-ol
CID 139821535
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanimidamide
CID 43369001
ethyl N-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]carbamate
CID 115979948
methyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate
CID 43400753

Frequently Asked Questions

What is the IUPAC name of 1-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-3-butoxypropan-2-ol?
The IUPAC name of 1-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-3-butoxypropan-2-ol (CID 107263368) is 1-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-3-butoxypropan-2-ol.
What is the SMILES notation for 1-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-3-butoxypropan-2-ol?
The canonical SMILES for 1-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-3-butoxypropan-2-ol is CCCCOCC(O)CSc1nc2ccc(N)cc2[nH]1.
What is the InChIKey of 1-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-3-butoxypropan-2-ol?
The InChIKey is RARFSEQOGAKRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-2-3-6-19-8-11(18)9-20-14-16-12-5-4-10(15)7-13(12)17-14/h4-5,7,11,18H,2-3,6,8-9,15H2,1H3,(H,16,17).
What are the key properties of 1-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-3-butoxypropan-2-ol?
1-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-3-butoxypropan-2-ol has a molecular weight of 295.41 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-3-butoxypropan-2-ol is sourced from PubChem (CID 107263368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).