1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(E)-3-phenylprop-2-enyl]urea

C15H20N2O3S — CID 96532288

IUPAC1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(E)-3-phenylprop-2-enyl]urea
SMILESO=C(NC/C=C/c1ccccc1)NC[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H20N2O3S/c18-15(17-11-14-8-10-21(19,20)12-14)16-9-4-7-13-5-2-1-3-6-13/h1-7,14H,8-12H2,(H2,16,17,18)/b7-4+/t14-/m0/s1
InChIKeyRBXGEKBOIZZYOA-GBXSZLQWSA-N
MW308.40 g/mol
LogP1.43
Rot. Bonds5

About 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(E)-3-phenylprop-2-enyl]urea

1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(E)-3-phenylprop-2-enyl]urea (PubChem CID 96532288) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(E)-3-phenylprop-2-enyl]urea.

Molecular Properties

Compound Name1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(E)-3-phenylprop-2-enyl]urea
PubChem CID96532288
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(E)-3-phenylprop-2-enyl]urea
SMILESO=C(NC/C=C/c1ccccc1)NC[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H20N2O3S/c18-15(17-11-14-8-10-21(19,20)12-14)16-9-4-7-13-5-2-1-3-6-13/h1-7,14H,8-12H2,(H2,16,17,18)/b7-4+/t14-/m0/s1
InChIKeyRBXGEKBOIZZYOA-GBXSZLQWSA-N
XLogP1.43
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(E)-3-phenylprop-2-enyl]urea with MolForge

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Related Compounds

1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-hydroxy-2-phenylethyl)urea
CID 53498206
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea
CID 102566899
1-(4-aminophenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 43827844
3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]propanoic acid
CID 62131103
1-[[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451556
N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylsulfanylacetamide
CID 47156935
(E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenylprop-2-enehydrazide
CID 8938629
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 94067419
N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylbenzamide
CID 77085411
1-[4-(aminomethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 62132159
N-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide
CID 62131621
3-(1,1-dioxothiolan-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 110300510

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(E)-3-phenylprop-2-enyl]urea?
The IUPAC name of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(E)-3-phenylprop-2-enyl]urea (CID 96532288) is 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(E)-3-phenylprop-2-enyl]urea.
What is the SMILES notation for 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(E)-3-phenylprop-2-enyl]urea?
The canonical SMILES for 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(E)-3-phenylprop-2-enyl]urea is O=C(NC/C=C/c1ccccc1)NC[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(E)-3-phenylprop-2-enyl]urea?
The InChIKey is RBXGEKBOIZZYOA-GBXSZLQWSA-N. The full InChI is InChI=1S/C15H20N2O3S/c18-15(17-11-14-8-10-21(19,20)12-14)16-9-4-7-13-5-2-1-3-6-13/h1-7,14H,8-12H2,(H2,16,17,18)/b7-4+/t14-/m0/s1.
What are the key properties of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(E)-3-phenylprop-2-enyl]urea?
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(E)-3-phenylprop-2-enyl]urea has a molecular weight of 308.40 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(E)-3-phenylprop-2-enyl]urea is sourced from PubChem (CID 96532288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).