1-methyl-1-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-[(E)-pent-3-enyl]urea

C16H24N2O2S — CID 96834659

IUPAC1-methyl-1-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-[(E)-pent-3-enyl]urea
SMILESC/C=C/CCNC(=O)N(C)[C@@H](C)c1ccc([S@@](C)=O)cc1
InChIInChI=1S/C16H24N2O2S/c1-5-6-7-12-17-16(19)18(3)13(2)14-8-10-15(11-9-14)21(4)20/h5-6,8-11,13H,7,12H2,1-4H3,(H,17,19)/b6-5+/t13-,21+/m0/s1
InChIKeyCTFREKIFFAJWOS-DSVMSDIYSA-N
MW308.45 g/mol
LogP3.09
Rot. Bonds6

About 1-methyl-1-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-[(E)-pent-3-enyl]urea

1-methyl-1-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-[(E)-pent-3-enyl]urea (PubChem CID 96834659) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-methyl-1-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-[(E)-pent-3-enyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-[(E)-pent-3-enyl]urea
PubChem CID96834659
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name1-methyl-1-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-[(E)-pent-3-enyl]urea
SMILESC/C=C/CCNC(=O)N(C)[C@@H](C)c1ccc([S@@](C)=O)cc1
InChIInChI=1S/C16H24N2O2S/c1-5-6-7-12-17-16(19)18(3)13(2)14-8-10-15(11-9-14)21(4)20/h5-6,8-11,13H,7,12H2,1-4H3,(H,17,19)/b6-5+/t13-,21+/m0/s1
InChIKeyCTFREKIFFAJWOS-DSVMSDIYSA-N
XLogP3.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-[(E)-pent-3-enyl]urea?
The IUPAC name of 1-methyl-1-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-[(E)-pent-3-enyl]urea (CID 96834659) is 1-methyl-1-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-[(E)-pent-3-enyl]urea.
What is the SMILES notation for 1-methyl-1-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-[(E)-pent-3-enyl]urea?
The canonical SMILES for 1-methyl-1-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-[(E)-pent-3-enyl]urea is C/C=C/CCNC(=O)N(C)[C@@H](C)c1ccc([S@@](C)=O)cc1.
What is the InChIKey of 1-methyl-1-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-[(E)-pent-3-enyl]urea?
The InChIKey is CTFREKIFFAJWOS-DSVMSDIYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-5-6-7-12-17-16(19)18(3)13(2)14-8-10-15(11-9-14)21(4)20/h5-6,8-11,13H,7,12H2,1-4H3,(H,17,19)/b6-5+/t13-,21+/m0/s1.
What are the key properties of 1-methyl-1-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-[(E)-pent-3-enyl]urea?
1-methyl-1-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-[(E)-pent-3-enyl]urea has a molecular weight of 308.45 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-[(E)-pent-3-enyl]urea is sourced from PubChem (CID 96834659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).