1-(1-methylimidazol-2-yl)sulfanyl-3-(propylamino)propan-2-ol

C10H19N3OS — CID 43166314

IUPAC1-(1-methylimidazol-2-yl)sulfanyl-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)CSc1nccn1C
InChIInChI=1S/C10H19N3OS/c1-3-4-11-7-9(14)8-15-10-12-5-6-13(10)2/h5-6,9,11,14H,3-4,7-8H2,1-2H3
InChIKeyRDSBFDOKCXPOSH-UHFFFAOYSA-N
MW229.35 g/mol
LogP0.87
Rot. Bonds7

About 1-(1-methylimidazol-2-yl)sulfanyl-3-(propylamino)propan-2-ol

1-(1-methylimidazol-2-yl)sulfanyl-3-(propylamino)propan-2-ol (PubChem CID 43166314) has the molecular formula C10H19N3OS and a molecular weight of 229.35 g/mol. Its IUPAC name is 1-(1-methylimidazol-2-yl)sulfanyl-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name1-(1-methylimidazol-2-yl)sulfanyl-3-(propylamino)propan-2-ol
PubChem CID43166314
Molecular FormulaC10H19N3OS
Molecular Weight229.35 g/mol
Exact Mass229.12
IUPAC Name1-(1-methylimidazol-2-yl)sulfanyl-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)CSc1nccn1C
InChIInChI=1S/C10H19N3OS/c1-3-4-11-7-9(14)8-15-10-12-5-6-13(10)2/h5-6,9,11,14H,3-4,7-8H2,1-2H3
InChIKeyRDSBFDOKCXPOSH-UHFFFAOYSA-N
XLogP0.87
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazol-2-yl)sulfanyl-3-(propylamino)propan-2-ol?
The IUPAC name of 1-(1-methylimidazol-2-yl)sulfanyl-3-(propylamino)propan-2-ol (CID 43166314) is 1-(1-methylimidazol-2-yl)sulfanyl-3-(propylamino)propan-2-ol.
What is the SMILES notation for 1-(1-methylimidazol-2-yl)sulfanyl-3-(propylamino)propan-2-ol?
The canonical SMILES for 1-(1-methylimidazol-2-yl)sulfanyl-3-(propylamino)propan-2-ol is CCCNCC(O)CSc1nccn1C.
What is the InChIKey of 1-(1-methylimidazol-2-yl)sulfanyl-3-(propylamino)propan-2-ol?
The InChIKey is RDSBFDOKCXPOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3OS/c1-3-4-11-7-9(14)8-15-10-12-5-6-13(10)2/h5-6,9,11,14H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(1-methylimidazol-2-yl)sulfanyl-3-(propylamino)propan-2-ol?
1-(1-methylimidazol-2-yl)sulfanyl-3-(propylamino)propan-2-ol has a molecular weight of 229.35 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-2-yl)sulfanyl-3-(propylamino)propan-2-ol is sourced from PubChem (CID 43166314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).