1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea

C18H26N2O2S — CID 98892091

IUPAC1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea
SMILESC[C@]1(CNC(=O)N[C@H]2CCO[C@@H](c3ccccc3)C2)CCCS1
InChIInChI=1S/C18H26N2O2S/c1-18(9-5-11-23-18)13-19-17(21)20-15-8-10-22-16(12-15)14-6-3-2-4-7-14/h2-4,6-7,15-16H,5,8-13H2,1H3,(H2,19,20,21)/t15-,16+,18+/m0/s1
InChIKeyVPDBKCIXXVYGNJ-LZLYRXPVSA-N
MW334.49 g/mol
LogP3.49
Rot. Bonds4

About 1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea

1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea (PubChem CID 98892091) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is 1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea.

Molecular Properties

Compound Name1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea
PubChem CID98892091
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Name1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea
SMILESC[C@]1(CNC(=O)N[C@H]2CCO[C@@H](c3ccccc3)C2)CCCS1
InChIInChI=1S/C18H26N2O2S/c1-18(9-5-11-23-18)13-19-17(21)20-15-8-10-22-16(12-15)14-6-3-2-4-7-14/h2-4,6-7,15-16H,5,8-13H2,1H3,(H2,19,20,21)/t15-,16+,18+/m0/s1
InChIKeyVPDBKCIXXVYGNJ-LZLYRXPVSA-N
XLogP3.49
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea?
The IUPAC name of 1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea (CID 98892091) is 1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea.
What is the SMILES notation for 1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea?
The canonical SMILES for 1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea is C[C@]1(CNC(=O)N[C@H]2CCO[C@@H](c3ccccc3)C2)CCCS1.
What is the InChIKey of 1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea?
The InChIKey is VPDBKCIXXVYGNJ-LZLYRXPVSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-18(9-5-11-23-18)13-19-17(21)20-15-8-10-22-16(12-15)14-6-3-2-4-7-14/h2-4,6-7,15-16H,5,8-13H2,1H3,(H2,19,20,21)/t15-,16+,18+/m0/s1.
What are the key properties of 1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea?
1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea has a molecular weight of 334.49 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea is sourced from PubChem (CID 98892091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).