1-(2,6-dichlorophenyl)-3-(2-sulfamoylethyl)thiourea

C9H11Cl2N3O2S2 — CID 12635605

IUPAC1-(2,6-dichlorophenyl)-3-(2-sulfamoylethyl)thiourea
SMILESNS(=O)(=O)CCNC(=S)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C9H11Cl2N3O2S2/c10-6-2-1-3-7(11)8(6)14-9(17)13-4-5-18(12,15)16/h1-3H,4-5H2,(H2,12,15,16)(H2,13,14,17)
InChIKeyWMWJRAXJSGCOQF-UHFFFAOYSA-N
MW328.25 g/mol
LogP1.57
Rot. Bonds4

About 1-(2,6-dichlorophenyl)-3-(2-sulfamoylethyl)thiourea

1-(2,6-dichlorophenyl)-3-(2-sulfamoylethyl)thiourea (PubChem CID 12635605) has the molecular formula C9H11Cl2N3O2S2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-3-(2-sulfamoylethyl)thiourea.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-3-(2-sulfamoylethyl)thiourea
PubChem CID12635605
Molecular FormulaC9H11Cl2N3O2S2
Molecular Weight328.25 g/mol
Exact Mass326.97
IUPAC Name1-(2,6-dichlorophenyl)-3-(2-sulfamoylethyl)thiourea
SMILESNS(=O)(=O)CCNC(=S)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C9H11Cl2N3O2S2/c10-6-2-1-3-7(11)8(6)14-9(17)13-4-5-18(12,15)16/h1-3H,4-5H2,(H2,12,15,16)(H2,13,14,17)
InChIKeyWMWJRAXJSGCOQF-UHFFFAOYSA-N
XLogP1.57
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 51.57
H-Bond Donors ≤ 53
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-(2,6-dichlorophenyl)-3-(2-sulfamoylethyl)thiourea?
The IUPAC name of 1-(2,6-dichlorophenyl)-3-(2-sulfamoylethyl)thiourea (CID 12635605) is 1-(2,6-dichlorophenyl)-3-(2-sulfamoylethyl)thiourea.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-3-(2-sulfamoylethyl)thiourea?
The canonical SMILES for 1-(2,6-dichlorophenyl)-3-(2-sulfamoylethyl)thiourea is NS(=O)(=O)CCNC(=S)Nc1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)-3-(2-sulfamoylethyl)thiourea?
The InChIKey is WMWJRAXJSGCOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2N3O2S2/c10-6-2-1-3-7(11)8(6)14-9(17)13-4-5-18(12,15)16/h1-3H,4-5H2,(H2,12,15,16)(H2,13,14,17).
What are the key properties of 1-(2,6-dichlorophenyl)-3-(2-sulfamoylethyl)thiourea?
1-(2,6-dichlorophenyl)-3-(2-sulfamoylethyl)thiourea has a molecular weight of 328.25 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-3-(2-sulfamoylethyl)thiourea is sourced from PubChem (CID 12635605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).