1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(thian-3-yl)urea

C15H22N2O2S — CID 86804086

IUPAC1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(thian-3-yl)urea
SMILESO=C(NC1CCCSC1)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C15H22N2O2S/c18-10-14(9-12-5-2-1-3-6-12)17-15(19)16-13-7-4-8-20-11-13/h1-3,5-6,13-14,18H,4,7-11H2,(H2,16,17,19)/t13?,14-/m0/s1
InChIKeyJLCLVUONWUURLJ-KZUDCZAMSA-N
MW294.42 g/mol
LogP1.78
Rot. Bonds5

About 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(thian-3-yl)urea

1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(thian-3-yl)urea (PubChem CID 86804086) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(thian-3-yl)urea.

Molecular Properties

Compound Name1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(thian-3-yl)urea
PubChem CID86804086
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(thian-3-yl)urea
SMILESO=C(NC1CCCSC1)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C15H22N2O2S/c18-10-14(9-12-5-2-1-3-6-12)17-15(19)16-13-7-4-8-20-11-13/h1-3,5-6,13-14,18H,4,7-11H2,(H2,16,17,19)/t13?,14-/m0/s1
InChIKeyJLCLVUONWUURLJ-KZUDCZAMSA-N
XLogP1.78
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(thian-3-yl)urea?
The IUPAC name of 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(thian-3-yl)urea (CID 86804086) is 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(thian-3-yl)urea.
What is the SMILES notation for 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(thian-3-yl)urea?
The canonical SMILES for 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(thian-3-yl)urea is O=C(NC1CCCSC1)N[C@H](CO)Cc1ccccc1.
What is the InChIKey of 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(thian-3-yl)urea?
The InChIKey is JLCLVUONWUURLJ-KZUDCZAMSA-N. The full InChI is InChI=1S/C15H22N2O2S/c18-10-14(9-12-5-2-1-3-6-12)17-15(19)16-13-7-4-8-20-11-13/h1-3,5-6,13-14,18H,4,7-11H2,(H2,16,17,19)/t13?,14-/m0/s1.
What are the key properties of 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(thian-3-yl)urea?
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(thian-3-yl)urea has a molecular weight of 294.42 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(thian-3-yl)urea is sourced from PubChem (CID 86804086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).