1-(4-ethylphenyl)sulfonyl-3-prop-2-enylthiourea

C12H16N2O2S2 — CID 4566400

IUPAC1-(4-ethylphenyl)sulfonyl-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NS(=O)(=O)c1ccc(CC)cc1
InChIInChI=1S/C12H16N2O2S2/c1-3-9-13-12(17)14-18(15,16)11-7-5-10(4-2)6-8-11/h3,5-8H,1,4,9H2,2H3,(H2,13,14,17)
InChIKeyPXTZJIRDYZYRDC-UHFFFAOYSA-N
MW284.41 g/mol
LogP1.59
Rot. Bonds5

About 1-(4-ethylphenyl)sulfonyl-3-prop-2-enylthiourea

1-(4-ethylphenyl)sulfonyl-3-prop-2-enylthiourea (PubChem CID 4566400) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 1-(4-ethylphenyl)sulfonyl-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)sulfonyl-3-prop-2-enylthiourea
PubChem CID4566400
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC Name1-(4-ethylphenyl)sulfonyl-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NS(=O)(=O)c1ccc(CC)cc1
InChIInChI=1S/C12H16N2O2S2/c1-3-9-13-12(17)14-18(15,16)11-7-5-10(4-2)6-8-11/h3,5-8H,1,4,9H2,2H3,(H2,13,14,17)
InChIKeyPXTZJIRDYZYRDC-UHFFFAOYSA-N
XLogP1.59
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(prop-2-enylcarbamothioylsulfamoyl)phenyl]acetamide
CID 121011371
1-(4-ethylphenyl)sulfonyl-3-phenylthiourea
CID 955775
1-[(4-fluorophenyl)sulfonylamino]-3-prop-2-enylthiourea
CID 2210355
1-(5-chlorothiophen-2-yl)sulfonyl-3-prop-2-enylthiourea
CID 2141687
N'-(4-ethylphenyl)-N-prop-2-enyloxamide
CID 7541573
1-(4-ethylphenyl)sulfonyl-3-(2-methylpropyl)urea
CID 154175868
1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-prop-2-enylthiourea
CID 4136730
1-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-prop-2-enylthiourea
CID 25048632
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982056
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine
CID 110982055
(4-ethylphenyl)-methyl-methylidene-oxo-λ6-sulfane
CID 58248155
1-N'-(4-ethylphenyl)-1-N-prop-2-enylcyclopropane-1,1-dicarboxamide
CID 108970880

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)sulfonyl-3-prop-2-enylthiourea?
The IUPAC name of 1-(4-ethylphenyl)sulfonyl-3-prop-2-enylthiourea (CID 4566400) is 1-(4-ethylphenyl)sulfonyl-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(4-ethylphenyl)sulfonyl-3-prop-2-enylthiourea?
The canonical SMILES for 1-(4-ethylphenyl)sulfonyl-3-prop-2-enylthiourea is C=CCNC(=S)NS(=O)(=O)c1ccc(CC)cc1.
What is the InChIKey of 1-(4-ethylphenyl)sulfonyl-3-prop-2-enylthiourea?
The InChIKey is PXTZJIRDYZYRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c1-3-9-13-12(17)14-18(15,16)11-7-5-10(4-2)6-8-11/h3,5-8H,1,4,9H2,2H3,(H2,13,14,17).
What are the key properties of 1-(4-ethylphenyl)sulfonyl-3-prop-2-enylthiourea?
1-(4-ethylphenyl)sulfonyl-3-prop-2-enylthiourea has a molecular weight of 284.41 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)sulfonyl-3-prop-2-enylthiourea is sourced from PubChem (CID 4566400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).