1-ethyl-3-[(E)-2-phenylethenyl]sulfonylthiourea

C11H14N2O2S2 — CID 121224456

IUPAC1-ethyl-3-[(E)-2-phenylethenyl]sulfonylthiourea
SMILESCCNC(=S)NS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C11H14N2O2S2/c1-2-12-11(16)13-17(14,15)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H2,12,13,16)/b9-8+
InChIKeyORCXKLWMKBSCCI-CMDGGOBGSA-N
MW270.38 g/mol
LogP1.47
Rot. Bonds4

About 1-ethyl-3-[(E)-2-phenylethenyl]sulfonylthiourea

1-ethyl-3-[(E)-2-phenylethenyl]sulfonylthiourea (PubChem CID 121224456) has the molecular formula C11H14N2O2S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-2-phenylethenyl]sulfonylthiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-2-phenylethenyl]sulfonylthiourea
PubChem CID121224456
Molecular FormulaC11H14N2O2S2
Molecular Weight270.38 g/mol
Exact Mass270.05
IUPAC Name1-ethyl-3-[(E)-2-phenylethenyl]sulfonylthiourea
SMILESCCNC(=S)NS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C11H14N2O2S2/c1-2-12-11(16)13-17(14,15)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H2,12,13,16)/b9-8+
InChIKeyORCXKLWMKBSCCI-CMDGGOBGSA-N
XLogP1.47
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea
CID 131878448
(E)-N-ethyl-2-phenylethenesulfonamide
CID 43212835
methyl N-[(E)-2-phenylethenyl]sulfonylcarbamate
CID 139258056
[(E)-2-phenylethenyl]sulfonylurea
CID 22750927
(E)-N-(1-hydroxybutan-2-yl)-2-phenylethenesulfonamide
CID 43501665
1-ethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
CID 6247630
(E)-N-methyl-2-phenylethenesulfonamide
CID 2427246
1-methyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea
CID 131878447
(E)-N-[2-(ethylamino)ethyl]-2-phenylethenesulfonamide
CID 55100588
2,2-dimethyl-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoic acid
CID 68504147
N-[(2S)-1-hydroxypropan-2-yl]-2-phenylethenesulfonamide
CID 71873114
(E)-2-phenyl-N-propan-2-ylethenesulfonamide
CID 23548846

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(E)-2-phenylethenyl]sulfonylthiourea?
The IUPAC name of 1-ethyl-3-[(E)-2-phenylethenyl]sulfonylthiourea (CID 121224456) is 1-ethyl-3-[(E)-2-phenylethenyl]sulfonylthiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-2-phenylethenyl]sulfonylthiourea?
The canonical SMILES for 1-ethyl-3-[(E)-2-phenylethenyl]sulfonylthiourea is CCNC(=S)NS(=O)(=O)/C=C/c1ccccc1.
What is the InChIKey of 1-ethyl-3-[(E)-2-phenylethenyl]sulfonylthiourea?
The InChIKey is ORCXKLWMKBSCCI-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H14N2O2S2/c1-2-12-11(16)13-17(14,15)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H2,12,13,16)/b9-8+.
What are the key properties of 1-ethyl-3-[(E)-2-phenylethenyl]sulfonylthiourea?
1-ethyl-3-[(E)-2-phenylethenyl]sulfonylthiourea has a molecular weight of 270.38 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-2-phenylethenyl]sulfonylthiourea is sourced from PubChem (CID 121224456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).