3-ethyl-1-[[2-[[N-(ethylcarbamothioyl)anilino]sulfamoyl]acetyl]amino]-1-phenylthiourea

C20H26N6O3S3 — CID 46240119

IUPAC3-ethyl-1-[[2-[[N-(ethylcarbamothioyl)anilino]sulfamoyl]acetyl]amino]-1-phenylthiourea
SMILESCCNC(=S)N(NC(=O)CS(=O)(=O)NN(C(=S)NCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H26N6O3S3/c1-3-21-19(30)25(16-11-7-5-8-12-16)23-18(27)15-32(28,29)24-26(20(31)22-4-2)17-13-9-6-10-14-17/h5-14,24H,3-4,15H2,1-2H3,(H,21,30)(H,22,31)(H,23,27)
InChIKeyBRAOTUOEYJTNJA-UHFFFAOYSA-N
MW494.67 g/mol
LogP1.65
Rot. Bonds8

About 3-ethyl-1-[[2-[[N-(ethylcarbamothioyl)anilino]sulfamoyl]acetyl]amino]-1-phenylthiourea

3-ethyl-1-[[2-[[N-(ethylcarbamothioyl)anilino]sulfamoyl]acetyl]amino]-1-phenylthiourea (PubChem CID 46240119) has the molecular formula C20H26N6O3S3 and a molecular weight of 494.67 g/mol. Its IUPAC name is 3-ethyl-1-[[2-[[N-(ethylcarbamothioyl)anilino]sulfamoyl]acetyl]amino]-1-phenylthiourea.

Molecular Properties

Compound Name3-ethyl-1-[[2-[[N-(ethylcarbamothioyl)anilino]sulfamoyl]acetyl]amino]-1-phenylthiourea
PubChem CID46240119
Molecular FormulaC20H26N6O3S3
Molecular Weight494.67 g/mol
Exact Mass494.12
IUPAC Name3-ethyl-1-[[2-[[N-(ethylcarbamothioyl)anilino]sulfamoyl]acetyl]amino]-1-phenylthiourea
SMILESCCNC(=S)N(NC(=O)CS(=O)(=O)NN(C(=S)NCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H26N6O3S3/c1-3-21-19(30)25(16-11-7-5-8-12-16)23-18(27)15-32(28,29)24-26(20(31)22-4-2)17-13-9-6-10-14-17/h5-14,24H,3-4,15H2,1-2H3,(H,21,30)(H,22,31)(H,23,27)
InChIKeyBRAOTUOEYJTNJA-UHFFFAOYSA-N
XLogP1.65
TPSA105.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.67
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[[2-[[N-(ethylcarbamothioyl)anilino]sulfamoyl]acetyl]amino]-1-phenylthiourea?
The IUPAC name of 3-ethyl-1-[[2-[[N-(ethylcarbamothioyl)anilino]sulfamoyl]acetyl]amino]-1-phenylthiourea (CID 46240119) is 3-ethyl-1-[[2-[[N-(ethylcarbamothioyl)anilino]sulfamoyl]acetyl]amino]-1-phenylthiourea.
What is the SMILES notation for 3-ethyl-1-[[2-[[N-(ethylcarbamothioyl)anilino]sulfamoyl]acetyl]amino]-1-phenylthiourea?
The canonical SMILES for 3-ethyl-1-[[2-[[N-(ethylcarbamothioyl)anilino]sulfamoyl]acetyl]amino]-1-phenylthiourea is CCNC(=S)N(NC(=O)CS(=O)(=O)NN(C(=S)NCC)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-ethyl-1-[[2-[[N-(ethylcarbamothioyl)anilino]sulfamoyl]acetyl]amino]-1-phenylthiourea?
The InChIKey is BRAOTUOEYJTNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3S3/c1-3-21-19(30)25(16-11-7-5-8-12-16)23-18(27)15-32(28,29)24-26(20(31)22-4-2)17-13-9-6-10-14-17/h5-14,24H,3-4,15H2,1-2H3,(H,21,30)(H,22,31)(H,23,27).
What are the key properties of 3-ethyl-1-[[2-[[N-(ethylcarbamothioyl)anilino]sulfamoyl]acetyl]amino]-1-phenylthiourea?
3-ethyl-1-[[2-[[N-(ethylcarbamothioyl)anilino]sulfamoyl]acetyl]amino]-1-phenylthiourea has a molecular weight of 494.67 g/mol, XLogP of 1.65, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[[2-[[N-(ethylcarbamothioyl)anilino]sulfamoyl]acetyl]amino]-1-phenylthiourea is sourced from PubChem (CID 46240119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).