1-tert-butyl-3-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]urea

C13H21N5O2S2 — CID 7385332

IUPAC1-tert-butyl-3-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]urea
SMILESCC(C)(C)NC(=O)Nc1nnc(SCC(=O)N2CCCC2)s1
InChIInChI=1S/C13H21N5O2S2/c1-13(2,3)15-10(20)14-11-16-17-12(22-11)21-8-9(19)18-6-4-5-7-18/h4-8H2,1-3H3,(H2,14,15,16,20)
InChIKeyPKKKNKQVQHWCOB-UHFFFAOYSA-N
MW343.48 g/mol
LogP2.17
Rot. Bonds4

About 1-tert-butyl-3-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]urea

1-tert-butyl-3-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]urea (PubChem CID 7385332) has the molecular formula C13H21N5O2S2 and a molecular weight of 343.48 g/mol. Its IUPAC name is 1-tert-butyl-3-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]urea
PubChem CID7385332
Molecular FormulaC13H21N5O2S2
Molecular Weight343.48 g/mol
Exact Mass343.11
IUPAC Name1-tert-butyl-3-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]urea
SMILESCC(C)(C)NC(=O)Nc1nnc(SCC(=O)N2CCCC2)s1
InChIInChI=1S/C13H21N5O2S2/c1-13(2,3)15-10(20)14-11-16-17-12(22-11)21-8-9(19)18-6-4-5-7-18/h4-8H2,1-3H3,(H2,14,15,16,20)
InChIKeyPKKKNKQVQHWCOB-UHFFFAOYSA-N
XLogP2.17
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-butylacetamide
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2-(5-Acetylamino-[1,3,4]thiadiazol-2-ylsulfanyl)-N-cyclopentyl-acetamide
CID 1470518
N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 895815
1-[2-[[5-(Ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]imidazolidin-2-one
CID 17403994
Cambridge id 6962708
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1-tert-butyl-N-{5-[(2-methoxyethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-5-oxopyrrolidine-3-carboxamide
CID 6472199
N-tert-butyl-2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7385395
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 45100044
N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 860607
N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 1462642
N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-tert-butyl-3-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]urea (CID 7385332) is 1-tert-butyl-3-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]urea is CC(C)(C)NC(=O)Nc1nnc(SCC(=O)N2CCCC2)s1.
What is the InChIKey of 1-tert-butyl-3-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is PKKKNKQVQHWCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S2/c1-13(2,3)15-10(20)14-11-16-17-12(22-11)21-8-9(19)18-6-4-5-7-18/h4-8H2,1-3H3,(H2,14,15,16,20).
What are the key properties of 1-tert-butyl-3-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]urea?
1-tert-butyl-3-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 343.48 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 7385332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).