1-phenyl-3-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]urea

C16H25N3O4S — CID 57341313

IUPAC1-phenyl-3-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]urea
SMILESO=C(NCCSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O)Nc1ccccc1
InChIInChI=1S/C16H25N3O4S/c20-13-10-18-12(14(21)15(13)22)6-8-24-9-7-17-16(23)19-11-4-2-1-3-5-11/h1-5,12-15,18,20-22H,6-10H2,(H2,17,19,23)/t12-,13-,14+,15+/m1/s1
InChIKeyJSCAOTSHQFRXCZ-KBXIAJHMSA-N
MW355.46 g/mol
LogP-0.01
Rot. Bonds7

About 1-phenyl-3-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]urea

1-phenyl-3-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]urea (PubChem CID 57341313) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-phenyl-3-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]urea.

Molecular Properties

Compound Name1-phenyl-3-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]urea
PubChem CID57341313
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Name1-phenyl-3-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]urea
SMILESO=C(NCCSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O)Nc1ccccc1
InChIInChI=1S/C16H25N3O4S/c20-13-10-18-12(14(21)15(13)22)6-8-24-9-7-17-16(23)19-11-4-2-1-3-5-11/h1-5,12-15,18,20-22H,6-10H2,(H2,17,19,23)/t12-,13-,14+,15+/m1/s1
InChIKeyJSCAOTSHQFRXCZ-KBXIAJHMSA-N
XLogP-0.01
TPSA113.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.46
LogP ≤ 5-0.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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-phenyl-3-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]urea?
The IUPAC name of 1-phenyl-3-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]urea (CID 57341313) is 1-phenyl-3-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]urea.
What is the SMILES notation for 1-phenyl-3-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]urea?
The canonical SMILES for 1-phenyl-3-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]urea is O=C(NCCSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]urea?
The InChIKey is JSCAOTSHQFRXCZ-KBXIAJHMSA-N. The full InChI is InChI=1S/C16H25N3O4S/c20-13-10-18-12(14(21)15(13)22)6-8-24-9-7-17-16(23)19-11-4-2-1-3-5-11/h1-5,12-15,18,20-22H,6-10H2,(H2,17,19,23)/t12-,13-,14+,15+/m1/s1.
What are the key properties of 1-phenyl-3-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]urea?
1-phenyl-3-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]urea has a molecular weight of 355.46 g/mol, XLogP of -0.01, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]ethyl]urea is sourced from PubChem (CID 57341313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).