1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea

C11H17N3O2S2 — CID 748226

IUPAC1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
SMILESCCNC(=S)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C11H17N3O2S2/c1-2-13-11(17)14-8-7-9-3-5-10(6-4-9)18(12,15)16/h3-6H,2,7-8H2,1H3,(H2,12,15,16)(H2,13,14,17)
InChIKeyUVPGBWVGVQACKF-UHFFFAOYSA-N
MW287.41 g/mol
LogP0.36
Rot. Bonds5

About 1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea

1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea (PubChem CID 748226) has the molecular formula C11H17N3O2S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
PubChem CID748226
Molecular FormulaC11H17N3O2S2
Molecular Weight287.41 g/mol
Exact Mass287.08
IUPAC Name1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
SMILESCCNC(=S)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C11H17N3O2S2/c1-2-13-11(17)14-8-7-9-3-5-10(6-4-9)18(12,15)16/h3-6H,2,7-8H2,1H3,(H2,12,15,16)(H2,13,14,17)
InChIKeyUVPGBWVGVQACKF-UHFFFAOYSA-N
XLogP0.36
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 7943075
2-(4-sulfamoylphenyl)ethylcarbamodithioic acid
CID 82593514
1-(4-bromophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 25040998
1-[2-(4-chlorophenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 1213468
4-[2-[2-(4-sulfonatophenyl)ethylcarbamothioylamino]ethyl]benzenesulfonate
CID 58709343
N-[2-(4-hydroxyphenyl)ethyl]-N'-[2-(4-sulfamoylphenyl)ethyl]oxamide
CID 108503154
N-ethyl-3-(4-sulfamoylphenyl)propanamide
CID 47109333
1-ethyl-3-(2-phenylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111134633
1-(3-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 3767794
1-(2-methoxy-5-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 3433038
N-[4-[2-(4-sulfamoylphenyl)ethylcarbamoylamino]phenyl]acetamide
CID 108989678
N-[2-(4-sulfamoylphenyl)ethylcarbamothioyl]thiophene-2-carboxamide
CID 2271589

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The IUPAC name of 1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea (CID 748226) is 1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The canonical SMILES for 1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea is CCNC(=S)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The InChIKey is UVPGBWVGVQACKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S2/c1-2-13-11(17)14-8-7-9-3-5-10(6-4-9)18(12,15)16/h3-6H,2,7-8H2,1H3,(H2,12,15,16)(H2,13,14,17).
What are the key properties of 1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea has a molecular weight of 287.41 g/mol, XLogP of 0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea is sourced from PubChem (CID 748226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).