1-amino-4-(1H-imidazol-2-ylsulfanyl)-2-phenylbutan-2-ol

C13H17N3OS — CID 114001298

IUPAC1-amino-4-(1H-imidazol-2-ylsulfanyl)-2-phenylbutan-2-ol
SMILESNCC(O)(CCSc1ncc[nH]1)c1ccccc1
InChIInChI=1S/C13H17N3OS/c14-10-13(17,11-4-2-1-3-5-11)6-9-18-12-15-7-8-16-12/h1-5,7-8,17H,6,9-10,14H2,(H,15,16)
InChIKeyNYUALKSGBGSQPH-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.74
Rot. Bonds6

About 1-amino-4-(1H-imidazol-2-ylsulfanyl)-2-phenylbutan-2-ol

1-amino-4-(1H-imidazol-2-ylsulfanyl)-2-phenylbutan-2-ol (PubChem CID 114001298) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 1-amino-4-(1H-imidazol-2-ylsulfanyl)-2-phenylbutan-2-ol.

Molecular Properties

Compound Name1-amino-4-(1H-imidazol-2-ylsulfanyl)-2-phenylbutan-2-ol
PubChem CID114001298
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name1-amino-4-(1H-imidazol-2-ylsulfanyl)-2-phenylbutan-2-ol
SMILESNCC(O)(CCSc1ncc[nH]1)c1ccccc1
InChIInChI=1S/C13H17N3OS/c14-10-13(17,11-4-2-1-3-5-11)6-9-18-12-15-7-8-16-12/h1-5,7-8,17H,6,9-10,14H2,(H,15,16)
InChIKeyNYUALKSGBGSQPH-UHFFFAOYSA-N
XLogP1.74
TPSA74.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(1H-imidazol-2-ylsulfanyl)-2-phenylbutan-2-ol?
The IUPAC name of 1-amino-4-(1H-imidazol-2-ylsulfanyl)-2-phenylbutan-2-ol (CID 114001298) is 1-amino-4-(1H-imidazol-2-ylsulfanyl)-2-phenylbutan-2-ol.
What is the SMILES notation for 1-amino-4-(1H-imidazol-2-ylsulfanyl)-2-phenylbutan-2-ol?
The canonical SMILES for 1-amino-4-(1H-imidazol-2-ylsulfanyl)-2-phenylbutan-2-ol is NCC(O)(CCSc1ncc[nH]1)c1ccccc1.
What is the InChIKey of 1-amino-4-(1H-imidazol-2-ylsulfanyl)-2-phenylbutan-2-ol?
The InChIKey is NYUALKSGBGSQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c14-10-13(17,11-4-2-1-3-5-11)6-9-18-12-15-7-8-16-12/h1-5,7-8,17H,6,9-10,14H2,(H,15,16).
What are the key properties of 1-amino-4-(1H-imidazol-2-ylsulfanyl)-2-phenylbutan-2-ol?
1-amino-4-(1H-imidazol-2-ylsulfanyl)-2-phenylbutan-2-ol has a molecular weight of 263.37 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(1H-imidazol-2-ylsulfanyl)-2-phenylbutan-2-ol is sourced from PubChem (CID 114001298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).