1-[[1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylthiourea

C20H23N5O4S2 — CID 155564683

IUPAC1-[[1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylthiourea
SMILESCc1cc(N2CC(C(=O)NNC(=S)Nc3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIInChI=1S/C20H23N5O4S2/c1-12-8-16(9-13(2)18(12)31(21,28)29)25-11-14(10-17(25)26)19(27)23-24-20(30)22-15-6-4-3-5-7-15/h3-9,14H,10-11H2,1-2H3,(H,23,27)(H2,21,28,29)(H2,22,24,30)
InChIKeyOWIMCWHOYBJYPJ-UHFFFAOYSA-N
MW461.57 g/mol
LogP1.32
Rot. Bonds4

About 1-[[1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylthiourea

1-[[1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylthiourea (PubChem CID 155564683) has the molecular formula C20H23N5O4S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 1-[[1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylthiourea
PubChem CID155564683
Molecular FormulaC20H23N5O4S2
Molecular Weight461.57 g/mol
Exact Mass461.12
IUPAC Name1-[[1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylthiourea
SMILESCc1cc(N2CC(C(=O)NNC(=S)Nc3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIInChI=1S/C20H23N5O4S2/c1-12-8-16(9-13(2)18(12)31(21,28)29)25-11-14(10-17(25)26)19(27)23-24-20(30)22-15-6-4-3-5-7-15/h3-9,14H,10-11H2,1-2H3,(H,23,27)(H2,21,28,29)(H2,22,24,30)
InChIKeyOWIMCWHOYBJYPJ-UHFFFAOYSA-N
XLogP1.32
TPSA133.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 51.32
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 1-[[1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylthiourea (CID 155564683) is 1-[[1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylthiourea is Cc1cc(N2CC(C(=O)NNC(=S)Nc3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O.
What is the InChIKey of 1-[[1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylthiourea?
The InChIKey is OWIMCWHOYBJYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S2/c1-12-8-16(9-13(2)18(12)31(21,28)29)25-11-14(10-17(25)26)19(27)23-24-20(30)22-15-6-4-3-5-7-15/h3-9,14H,10-11H2,1-2H3,(H,23,27)(H2,21,28,29)(H2,22,24,30).
What are the key properties of 1-[[1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylthiourea?
1-[[1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylthiourea has a molecular weight of 461.57 g/mol, XLogP of 1.32, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylthiourea is sourced from PubChem (CID 155564683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).