3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propan-1-ol

C14H21N3O2S — CID 64806817

IUPAC3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propan-1-ol
SMILESCOc1ccc2nc(SCC(CO)NC(C)C)[nH]c2c1
InChIInChI=1S/C14H21N3O2S/c1-9(2)15-10(7-18)8-20-14-16-12-5-4-11(19-3)6-13(12)17-14/h4-6,9-10,15,18H,7-8H2,1-3H3,(H,16,17)
InChIKeyRTJHOOABTGTESL-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.02
Rot. Bonds7

About 3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propan-1-ol

3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propan-1-ol (PubChem CID 64806817) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propan-1-ol.

Molecular Properties

Compound Name3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propan-1-ol
PubChem CID64806817
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propan-1-ol
SMILESCOc1ccc2nc(SCC(CO)NC(C)C)[nH]c2c1
InChIInChI=1S/C14H21N3O2S/c1-9(2)15-10(7-18)8-20-14-16-12-5-4-11(19-3)6-13(12)17-14/h4-6,9-10,15,18H,7-8H2,1-3H3,(H,16,17)
InChIKeyRTJHOOABTGTESL-UHFFFAOYSA-N
XLogP2.02
TPSA70.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3-(propylamino)butan-1-ol
CID 64927743
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-(ethylamino)propan-1-ol
CID 64820422
N-ethyl-1-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-amine
CID 107511303
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-(propylamino)propan-1-ol
CID 64821086
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-ol
CID 3439655
5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentan-1-ol
CID 62229190
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride
CID 44889304
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7225581
6-methoxy-2-propylsulfanyl-1H-benzimidazole
CID 2650025
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 780764
3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylpropan-1-amine
CID 61386487
methyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate
CID 43400753

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propan-1-ol?
The IUPAC name of 3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propan-1-ol (CID 64806817) is 3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propan-1-ol.
What is the SMILES notation for 3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propan-1-ol?
The canonical SMILES for 3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propan-1-ol is COc1ccc2nc(SCC(CO)NC(C)C)[nH]c2c1.
What is the InChIKey of 3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propan-1-ol?
The InChIKey is RTJHOOABTGTESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-9(2)15-10(7-18)8-20-14-16-12-5-4-11(19-3)6-13(12)17-14/h4-6,9-10,15,18H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propan-1-ol?
3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propan-1-ol has a molecular weight of 295.41 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propan-1-ol is sourced from PubChem (CID 64806817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).