1-[[4-[ethyl(phenyl)sulfamoyl]benzoyl]amino]-1-methyl-3-(2-methylpropyl)thiourea

C21H28N4O3S2 — CID 26460072

IUPAC1-[[4-[ethyl(phenyl)sulfamoyl]benzoyl]amino]-1-methyl-3-(2-methylpropyl)thiourea
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NN(C)C(=S)NCC(C)C)cc1
InChIInChI=1S/C21H28N4O3S2/c1-5-25(18-9-7-6-8-10-18)30(27,28)19-13-11-17(12-14-19)20(26)23-24(4)21(29)22-15-16(2)3/h6-14,16H,5,15H2,1-4H3,(H,22,29)(H,23,26)
InChIKeyMTWGESDBICFCJX-UHFFFAOYSA-N
MW448.61 g/mol
LogP3.01
Rot. Bonds7

About 1-[[4-[ethyl(phenyl)sulfamoyl]benzoyl]amino]-1-methyl-3-(2-methylpropyl)thiourea

1-[[4-[ethyl(phenyl)sulfamoyl]benzoyl]amino]-1-methyl-3-(2-methylpropyl)thiourea (PubChem CID 26460072) has the molecular formula C21H28N4O3S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 1-[[4-[ethyl(phenyl)sulfamoyl]benzoyl]amino]-1-methyl-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[[4-[ethyl(phenyl)sulfamoyl]benzoyl]amino]-1-methyl-3-(2-methylpropyl)thiourea
PubChem CID26460072
Molecular FormulaC21H28N4O3S2
Molecular Weight448.61 g/mol
Exact Mass448.16
IUPAC Name1-[[4-[ethyl(phenyl)sulfamoyl]benzoyl]amino]-1-methyl-3-(2-methylpropyl)thiourea
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NN(C)C(=S)NCC(C)C)cc1
InChIInChI=1S/C21H28N4O3S2/c1-5-25(18-9-7-6-8-10-18)30(27,28)19-13-11-17(12-14-19)20(26)23-24(4)21(29)22-15-16(2)3/h6-14,16H,5,15H2,1-4H3,(H,22,29)(H,23,26)
InChIKeyMTWGESDBICFCJX-UHFFFAOYSA-N
XLogP3.01
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-(2-methylpropyl)benzamide
CID 7959591
N-(2-acetamidoethyl)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 9467905
4-[ethyl(phenyl)sulfamoyl]-N-(2-phenylethyl)benzamide
CID 4797803
N-ethoxy-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 17481468
4-[ethyl(phenyl)sulfamoyl]-N-(2-phenoxyethyl)benzamide
CID 26903412
4-[ethyl(phenyl)sulfamoyl]-N-pyridin-4-ylbenzamide
CID 24980451
[2-oxo-2-(propan-2-ylamino)ethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2587769
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2587922
4-N-ethyl-1-N,1-N-dimethyl-4-N-phenylbenzene-1,4-disulfonamide
CID 26951667
4-[ethyl(phenyl)sulfamoyl]-N-[(2-methoxyphenyl)methyl]benzamide
CID 2364863
4-[ethyl(phenyl)sulfamoyl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 2093106
4-[ethyl(phenyl)sulfamoyl]-N-(2-methoxyphenyl)benzamide
CID 2084993

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[ethyl(phenyl)sulfamoyl]benzoyl]amino]-1-methyl-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-[[4-[ethyl(phenyl)sulfamoyl]benzoyl]amino]-1-methyl-3-(2-methylpropyl)thiourea (CID 26460072) is 1-[[4-[ethyl(phenyl)sulfamoyl]benzoyl]amino]-1-methyl-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[[4-[ethyl(phenyl)sulfamoyl]benzoyl]amino]-1-methyl-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[[4-[ethyl(phenyl)sulfamoyl]benzoyl]amino]-1-methyl-3-(2-methylpropyl)thiourea is CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NN(C)C(=S)NCC(C)C)cc1.
What is the InChIKey of 1-[[4-[ethyl(phenyl)sulfamoyl]benzoyl]amino]-1-methyl-3-(2-methylpropyl)thiourea?
The InChIKey is MTWGESDBICFCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S2/c1-5-25(18-9-7-6-8-10-18)30(27,28)19-13-11-17(12-14-19)20(26)23-24(4)21(29)22-15-16(2)3/h6-14,16H,5,15H2,1-4H3,(H,22,29)(H,23,26).
What are the key properties of 1-[[4-[ethyl(phenyl)sulfamoyl]benzoyl]amino]-1-methyl-3-(2-methylpropyl)thiourea?
1-[[4-[ethyl(phenyl)sulfamoyl]benzoyl]amino]-1-methyl-3-(2-methylpropyl)thiourea has a molecular weight of 448.61 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[ethyl(phenyl)sulfamoyl]benzoyl]amino]-1-methyl-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 26460072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).