1-(3-ethoxypropyl)-3-(4-sulfamoylphenyl)thiourea

C12H19N3O3S2 — CID 2716728

IUPAC1-(3-ethoxypropyl)-3-(4-sulfamoylphenyl)thiourea
SMILESCCOCCCNC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H19N3O3S2/c1-2-18-9-3-8-14-12(19)15-10-4-6-11(7-5-10)20(13,16)17/h4-7H,2-3,8-9H2,1H3,(H2,13,16,17)(H2,14,15,19)
InChIKeyYCESMTOYLZASOV-UHFFFAOYSA-N
MW317.44 g/mol
LogP1.05
Rot. Bonds7

About 1-(3-ethoxypropyl)-3-(4-sulfamoylphenyl)thiourea

1-(3-ethoxypropyl)-3-(4-sulfamoylphenyl)thiourea (PubChem CID 2716728) has the molecular formula C12H19N3O3S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-(4-sulfamoylphenyl)thiourea
PubChem CID2716728
Molecular FormulaC12H19N3O3S2
Molecular Weight317.44 g/mol
Exact Mass317.09
IUPAC Name1-(3-ethoxypropyl)-3-(4-sulfamoylphenyl)thiourea
SMILESCCOCCCNC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H19N3O3S2/c1-2-18-9-3-8-14-12(19)15-10-4-6-11(7-5-10)20(13,16)17/h4-7H,2-3,8-9H2,1H3,(H2,13,16,17)(H2,14,15,19)
InChIKeyYCESMTOYLZASOV-UHFFFAOYSA-N
XLogP1.05
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-ethoxypropyl)-3-(4-sulfamoylphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-Sulfamoylphenyl)thiourea
CID 716519
4-[(Cyclopentylcarbamoyl)amino]benzenesulfonamide
CID 27870443
N-cyclohexyl-4-{[(isobutyrylamino)carbothioyl]amino}benzenesulfonamide
CID 1792409
4-{[(Cyclohexylamino)carbonyl]amino}benzenesulfonamide
CID 1226644
3-Methyl-1-(4-sulfamoylphenyl)urea
CID 280908
4-methyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 805196
N-(4-sulfamoylphenyl)pyrrolidine-1-carbothioamide
CID 971923
4-[(anilinocarbonothioyl)amino]-N,N-diethylbenzenesulfonamide
CID 1011535
N-cyclohexyl-4-{[(propionylamino)carbothioyl]amino}benzenesulfonamide
CID 1015217
1-Cyclopropyl-3-(4-sulfamoylphenyl)thiourea
CID 891589
1-Cyclohexyl-3-(4-sulfamoylphenyl)thiourea
CID 892446
4-{[(Cycloheptylamino)carbothioyl]amino}benzenesulfonamide
CID 899491

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-(3-ethoxypropyl)-3-(4-sulfamoylphenyl)thiourea (CID 2716728) is 1-(3-ethoxypropyl)-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-(3-ethoxypropyl)-3-(4-sulfamoylphenyl)thiourea is CCOCCCNC(=S)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-(3-ethoxypropyl)-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is YCESMTOYLZASOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S2/c1-2-18-9-3-8-14-12(19)15-10-4-6-11(7-5-10)20(13,16)17/h4-7H,2-3,8-9H2,1H3,(H2,13,16,17)(H2,14,15,19).
What are the key properties of 1-(3-ethoxypropyl)-3-(4-sulfamoylphenyl)thiourea?
1-(3-ethoxypropyl)-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 317.44 g/mol, XLogP of 1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 2716728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).