1-(4-chlorophenyl)sulfonyl-3-ethylthiourea

C9H11ClN2O2S2 — CID 914064

IUPAC1-(4-chlorophenyl)sulfonyl-3-ethylthiourea
SMILESCCNC(=S)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H11ClN2O2S2/c1-2-11-9(15)12-16(13,14)8-5-3-7(10)4-6-8/h3-6H,2H2,1H3,(H2,11,12,15)
InChIKeyGUVAQUNQCMOIHP-UHFFFAOYSA-N
MW278.79 g/mol
LogP1.51
Rot. Bonds3

About 1-(4-chlorophenyl)sulfonyl-3-ethylthiourea

1-(4-chlorophenyl)sulfonyl-3-ethylthiourea (PubChem CID 914064) has the molecular formula C9H11ClN2O2S2 and a molecular weight of 278.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-3-ethylthiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-3-ethylthiourea
PubChem CID914064
Molecular FormulaC9H11ClN2O2S2
Molecular Weight278.79 g/mol
Exact Mass278.00
IUPAC Name1-(4-chlorophenyl)sulfonyl-3-ethylthiourea
SMILESCCNC(=S)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H11ClN2O2S2/c1-2-11-9(15)12-16(13,14)8-5-3-7(10)4-6-8/h3-6H,2H2,1H3,(H2,11,12,15)
InChIKeyGUVAQUNQCMOIHP-UHFFFAOYSA-N
XLogP1.51
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.79
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-ethylthiourea?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-ethylthiourea (CID 914064) is 1-(4-chlorophenyl)sulfonyl-3-ethylthiourea.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-3-ethylthiourea?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-3-ethylthiourea is CCNC(=S)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-3-ethylthiourea?
The InChIKey is GUVAQUNQCMOIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2S2/c1-2-11-9(15)12-16(13,14)8-5-3-7(10)4-6-8/h3-6H,2H2,1H3,(H2,11,12,15).
What are the key properties of 1-(4-chlorophenyl)sulfonyl-3-ethylthiourea?
1-(4-chlorophenyl)sulfonyl-3-ethylthiourea has a molecular weight of 278.79 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-3-ethylthiourea is sourced from PubChem (CID 914064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).