1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]urea

C13H19N5O3S — CID 167843953

IUPAC1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]urea
SMILESCN1C(=O)CC(CNC(=O)Nc2nc(C(C)(C)C)ns2)C1=O
InChIInChI=1S/C13H19N5O3S/c1-13(2,3)10-15-12(22-17-10)16-11(21)14-6-7-5-8(19)18(4)9(7)20/h7H,5-6H2,1-4H3,(H2,14,15,16,17,21)
InChIKeyJDMMJQQXNCNODH-UHFFFAOYSA-N
MW325.39 g/mol
LogP0.96
Rot. Bonds3

About 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]urea

1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]urea (PubChem CID 167843953) has the molecular formula C13H19N5O3S and a molecular weight of 325.39 g/mol. Its IUPAC name is 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]urea
PubChem CID167843953
Molecular FormulaC13H19N5O3S
Molecular Weight325.39 g/mol
Exact Mass325.12
IUPAC Name1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]urea
SMILESCN1C(=O)CC(CNC(=O)Nc2nc(C(C)(C)C)ns2)C1=O
InChIInChI=1S/C13H19N5O3S/c1-13(2,3)10-15-12(22-17-10)16-11(21)14-6-7-5-8(19)18(4)9(7)20/h7H,5-6H2,1-4H3,(H2,14,15,16,17,21)
InChIKeyJDMMJQQXNCNODH-UHFFFAOYSA-N
XLogP0.96
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]urea?
The IUPAC name of 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]urea (CID 167843953) is 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]urea is CN1C(=O)CC(CNC(=O)Nc2nc(C(C)(C)C)ns2)C1=O.
What is the InChIKey of 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]urea?
The InChIKey is JDMMJQQXNCNODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3S/c1-13(2,3)10-15-12(22-17-10)16-11(21)14-6-7-5-8(19)18(4)9(7)20/h7H,5-6H2,1-4H3,(H2,14,15,16,17,21).
What are the key properties of 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]urea?
1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]urea has a molecular weight of 325.39 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]urea is sourced from PubChem (CID 167843953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).