1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-ethyl-5-oxopyrrolidin-3-yl)urea

C13H21N5O2S — CID 46996241

IUPAC1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-ethyl-5-oxopyrrolidin-3-yl)urea
SMILESCCN1CC(NC(=O)Nc2nnc(C(C)(C)C)s2)CC1=O
InChIInChI=1S/C13H21N5O2S/c1-5-18-7-8(6-9(18)19)14-11(20)15-12-17-16-10(21-12)13(2,3)4/h8H,5-7H2,1-4H3,(H2,14,15,17,20)
InChIKeyZIROJMGTDLTPBL-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.58
Rot. Bonds3

About 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-ethyl-5-oxopyrrolidin-3-yl)urea

1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-ethyl-5-oxopyrrolidin-3-yl)urea (PubChem CID 46996241) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-ethyl-5-oxopyrrolidin-3-yl)urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-ethyl-5-oxopyrrolidin-3-yl)urea
PubChem CID46996241
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC Name1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-ethyl-5-oxopyrrolidin-3-yl)urea
SMILESCCN1CC(NC(=O)Nc2nnc(C(C)(C)C)s2)CC1=O
InChIInChI=1S/C13H21N5O2S/c1-5-18-7-8(6-9(18)19)14-11(20)15-12-17-16-10(21-12)13(2,3)4/h8H,5-7H2,1-4H3,(H2,14,15,17,20)
InChIKeyZIROJMGTDLTPBL-UHFFFAOYSA-N
XLogP1.58
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-butyl-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 9399422
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 167019906
4-[(1-ethyl-5-oxopyrrolidin-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122016510
3-[(1-ethyl-5-oxopyrrolidin-3-yl)carbamoylamino]propanoic acid
CID 122016506
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 45491265
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[2-(2-oxopiperidin-1-yl)ethyl]urea
CID 46994666
(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamic acid
CID 68796251
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxypentan-3-yl)urea
CID 111453168
1-(4-acetamidophenyl)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17120165
2-[ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122074660
N-(1-ethyl-5-oxopyrrolidin-3-yl)-2,2-diphenylacetamide
CID 136546634
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111120613

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-ethyl-5-oxopyrrolidin-3-yl)urea?
The IUPAC name of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-ethyl-5-oxopyrrolidin-3-yl)urea (CID 46996241) is 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-ethyl-5-oxopyrrolidin-3-yl)urea.
What is the SMILES notation for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-ethyl-5-oxopyrrolidin-3-yl)urea?
The canonical SMILES for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-ethyl-5-oxopyrrolidin-3-yl)urea is CCN1CC(NC(=O)Nc2nnc(C(C)(C)C)s2)CC1=O.
What is the InChIKey of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-ethyl-5-oxopyrrolidin-3-yl)urea?
The InChIKey is ZIROJMGTDLTPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-5-18-7-8(6-9(18)19)14-11(20)15-12-17-16-10(21-12)13(2,3)4/h8H,5-7H2,1-4H3,(H2,14,15,17,20).
What are the key properties of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-ethyl-5-oxopyrrolidin-3-yl)urea?
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-ethyl-5-oxopyrrolidin-3-yl)urea has a molecular weight of 311.41 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-ethyl-5-oxopyrrolidin-3-yl)urea is sourced from PubChem (CID 46996241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).