3-amino-3-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-ol

C15H21N3O2S — CID 114370005

IUPAC3-amino-3-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-ol
SMILESCCOc1ccc2nc(SC(CO)C(N)C3CC3)[nH]c2c1
InChIInChI=1S/C15H21N3O2S/c1-2-20-10-5-6-11-12(7-10)18-15(17-11)21-13(8-19)14(16)9-3-4-9/h5-7,9,13-14,19H,2-4,8,16H2,1H3,(H,17,18)
InChIKeyZFRJWYUTUKNSRH-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.15
Rot. Bonds7

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

3-amino-3-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-ol (PubChem CID 114370005) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 3-amino-3-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-amino-3-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-ol
PubChem CID114370005
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name3-amino-3-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-ol
SMILESCCOc1ccc2nc(SC(CO)C(N)C3CC3)[nH]c2c1
InChIInChI=1S/C15H21N3O2S/c1-2-20-10-5-6-11-12(7-10)18-15(17-11)21-13(8-19)14(16)9-3-4-9/h5-7,9,13-14,19H,2-4,8,16H2,1H3,(H,17,18)
InChIKeyZFRJWYUTUKNSRH-UHFFFAOYSA-N
XLogP2.15
TPSA84.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-ol?
The IUPAC name of 3-amino-3-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-ol (CID 114370005) is 3-amino-3-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-ol.
What is the SMILES notation for 3-amino-3-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-ol?
The canonical SMILES for 3-amino-3-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-ol is CCOc1ccc2nc(SC(CO)C(N)C3CC3)[nH]c2c1.
What is the InChIKey of 3-amino-3-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-ol?
The InChIKey is ZFRJWYUTUKNSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-2-20-10-5-6-11-12(7-10)18-15(17-11)21-13(8-19)14(16)9-3-4-9/h5-7,9,13-14,19H,2-4,8,16H2,1H3,(H,17,18).
What are the key properties of 3-amino-3-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-ol?
3-amino-3-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-ol has a molecular weight of 307.42 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-ol is sourced from PubChem (CID 114370005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).