5-[(4S)-1,4-dimethylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one

C8H13N3OS — CID 143650978

IUPAC5-[(4S)-1,4-dimethylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one
SMILESC[C@@H]1CN(C)CC1c1n[nH]c(=O)s1
InChIInChI=1S/C8H13N3OS/c1-5-3-11(2)4-6(5)7-9-10-8(12)13-7/h5-6H,3-4H2,1-2H3,(H,10,12)/t5-,6?/m1/s1
InChIKeyGOAFKBNPEVHDGF-LWOQYNTDSA-N
MW199.28 g/mol
LogP0.50
Rot. Bonds1

About 5-[(4S)-1,4-dimethylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one

5-[(4S)-1,4-dimethylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one (PubChem CID 143650978) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 5-[(4S)-1,4-dimethylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one.

Molecular Properties

Compound Name5-[(4S)-1,4-dimethylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one
PubChem CID143650978
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name5-[(4S)-1,4-dimethylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one
SMILESC[C@@H]1CN(C)CC1c1n[nH]c(=O)s1
InChIInChI=1S/C8H13N3OS/c1-5-3-11(2)4-6(5)7-9-10-8(12)13-7/h5-6H,3-4H2,1-2H3,(H,10,12)/t5-,6?/m1/s1
InChIKeyGOAFKBNPEVHDGF-LWOQYNTDSA-N
XLogP0.50
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-1,4-dimethylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one?
The IUPAC name of 5-[(4S)-1,4-dimethylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one (CID 143650978) is 5-[(4S)-1,4-dimethylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one.
What is the SMILES notation for 5-[(4S)-1,4-dimethylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one?
The canonical SMILES for 5-[(4S)-1,4-dimethylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one is C[C@@H]1CN(C)CC1c1n[nH]c(=O)s1.
What is the InChIKey of 5-[(4S)-1,4-dimethylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one?
The InChIKey is GOAFKBNPEVHDGF-LWOQYNTDSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-5-3-11(2)4-6(5)7-9-10-8(12)13-7/h5-6H,3-4H2,1-2H3,(H,10,12)/t5-,6?/m1/s1.
What are the key properties of 5-[(4S)-1,4-dimethylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one?
5-[(4S)-1,4-dimethylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one has a molecular weight of 199.28 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-1,4-dimethylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one is sourced from PubChem (CID 143650978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).