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

C17H21N3O3S2 — CID 2954250

IUPAC1-[1-(4-ethoxyphenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
SMILESCCOc1ccc(C(C)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H21N3O3S2/c1-3-23-15-8-4-13(5-9-15)12(2)19-17(24)20-14-6-10-16(11-7-14)25(18,21)22/h4-12H,3H2,1-2H3,(H2,18,21,22)(H2,19,20,24)
InChIKeyFWWQSISCVPFVDH-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.78
Rot. Bonds6

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

1-[1-(4-ethoxyphenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea (PubChem CID 2954250) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 1-[1-(4-ethoxyphenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(4-ethoxyphenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
PubChem CID2954250
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC Name1-[1-(4-ethoxyphenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
SMILESCCOc1ccc(C(C)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H21N3O3S2/c1-3-23-15-8-4-13(5-9-15)12(2)19-17(24)20-14-6-10-16(11-7-14)25(18,21)22/h4-12H,3H2,1-2H3,(H2,18,21,22)(H2,19,20,24)
InChIKeyFWWQSISCVPFVDH-UHFFFAOYSA-N
XLogP2.78
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea
CID 8684466
1-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 7470266
1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea
CID 2957361
1-[(1S)-1-pyridin-4-ylethyl]-3-(4-sulfamoylphenyl)thiourea
CID 971707
1-(4-ethoxyphenyl)-3-(4-sulfamoylphenyl)urea
CID 27870041
1-(3,5-dimethylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]thiourea
CID 42913270
2-(4-ethoxyphenyl)sulfanyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 41095805
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 133216947
1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 19675005
1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea
CID 19652353
[2-oxo-2-[1-(4-sulfamoylphenyl)ethylamino]ethyl] 2-(4-ethoxyphenyl)acetate
CID 16564974
1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethoxyphenyl)ethyl]thiourea
CID 17268941

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-ethoxyphenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-[1-(4-ethoxyphenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea (CID 2954250) is 1-[1-(4-ethoxyphenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-[1-(4-ethoxyphenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-[1-(4-ethoxyphenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea is CCOc1ccc(C(C)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 1-[1-(4-ethoxyphenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is FWWQSISCVPFVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-3-23-15-8-4-13(5-9-15)12(2)19-17(24)20-14-6-10-16(11-7-14)25(18,21)22/h4-12H,3H2,1-2H3,(H2,18,21,22)(H2,19,20,24).
What are the key properties of 1-[1-(4-ethoxyphenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea?
1-[1-(4-ethoxyphenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 379.51 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-ethoxyphenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 2954250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).