1-ethylsulfonyl-3-phenylthiourea

C9H12N2O2S2 — CID 138725873

IUPAC1-ethylsulfonyl-3-phenylthiourea
SMILESCCS(=O)(=O)NC(=S)Nc1ccccc1
InChIInChI=1S/C9H12N2O2S2/c1-2-15(12,13)11-9(14)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11,14)
InChIKeyPNNIUYJWYGLMLG-UHFFFAOYSA-N
MW244.34 g/mol
LogP1.32
Rot. Bonds3

About 1-ethylsulfonyl-3-phenylthiourea

1-ethylsulfonyl-3-phenylthiourea (PubChem CID 138725873) has the molecular formula C9H12N2O2S2 and a molecular weight of 244.34 g/mol. Its IUPAC name is 1-ethylsulfonyl-3-phenylthiourea.

Molecular Properties

Compound Name1-ethylsulfonyl-3-phenylthiourea
PubChem CID138725873
Molecular FormulaC9H12N2O2S2
Molecular Weight244.34 g/mol
Exact Mass244.03
IUPAC Name1-ethylsulfonyl-3-phenylthiourea
SMILESCCS(=O)(=O)NC(=S)Nc1ccccc1
InChIInChI=1S/C9H12N2O2S2/c1-2-15(12,13)11-9(14)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11,14)
InChIKeyPNNIUYJWYGLMLG-UHFFFAOYSA-N
XLogP1.32
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.32
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-(4-ethylphenyl)sulfonyl-3-phenylthiourea
CID 955775
1-(2-ethylsulfonylethyl)-3-phenylthiourea
CID 113230875
1-[4-(ethylsulfamoyl)phenyl]-3-phenylthiourea
CID 19680507
1-(2-methylsulfonylethyl)-3-phenylthiourea
CID 48839854
1-(5-methylthiophen-2-yl)sulfonyl-3-phenylthiourea
CID 2306848
1-(cyclodecapentaenyl)-3-methylthiourea
CID 166736589
1-(methylamino)-3-phenylthiourea
CID 13456646
2-(phenylcarbamothioylamino)acetic acid
CID 3000722
1-phenyl-3-[[2,4,6-triethyl-3,5-bis[(phenylcarbamothioylamino)methyl]phenyl]methyl]thiourea
CID 122215413
1-phenyl-3-[3-[3-(phenylcarbamothioylamino)phenyl]sulfonylphenyl]thiourea
CID 4126128
1-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-phenylthiourea
CID 118713281
1-(4-methylsulfonylanilino)-3-phenylthiourea
CID 71897108

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-3-phenylthiourea?
The IUPAC name of 1-ethylsulfonyl-3-phenylthiourea (CID 138725873) is 1-ethylsulfonyl-3-phenylthiourea.
What is the SMILES notation for 1-ethylsulfonyl-3-phenylthiourea?
The canonical SMILES for 1-ethylsulfonyl-3-phenylthiourea is CCS(=O)(=O)NC(=S)Nc1ccccc1.
What is the InChIKey of 1-ethylsulfonyl-3-phenylthiourea?
The InChIKey is PNNIUYJWYGLMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S2/c1-2-15(12,13)11-9(14)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11,14).
What are the key properties of 1-ethylsulfonyl-3-phenylthiourea?
1-ethylsulfonyl-3-phenylthiourea has a molecular weight of 244.34 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-3-phenylthiourea is sourced from PubChem (CID 138725873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).