1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea

C13H19N3O3S — CID 97089176

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea
SMILESC[C@H](NC(=O)N(C)[C@H]1CCS(=O)(=O)C1)c1ccccn1
InChIInChI=1S/C13H19N3O3S/c1-10(12-5-3-4-7-14-12)15-13(17)16(2)11-6-8-20(18,19)9-11/h3-5,7,10-11H,6,8-9H2,1-2H3,(H,15,17)/t10-,11-/m0/s1
InChIKeyGJXBHHLSOJVHCP-QWRGUYRKSA-N
MW297.38 g/mol
LogP0.97
Rot. Bonds3

About 1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea

1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea (PubChem CID 97089176) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea
PubChem CID97089176
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea
SMILESC[C@H](NC(=O)N(C)[C@H]1CCS(=O)(=O)C1)c1ccccn1
InChIInChI=1S/C13H19N3O3S/c1-10(12-5-3-4-7-14-12)15-13(17)16(2)11-6-8-20(18,19)9-11/h3-5,7,10-11H,6,8-9H2,1-2H3,(H,15,17)/t10-,11-/m0/s1
InChIKeyGJXBHHLSOJVHCP-QWRGUYRKSA-N
XLogP0.97
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea with MolForge

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Related Compounds

(3R)-1,1-dioxo-N-[(1S)-1-pyridin-2-ylethyl]thiolane-3-carboxamide
CID 39996283
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 94148998
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea
CID 94180332
3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 94184140
3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 94184138
1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[3-(pyridin-2-ylamino)propyl]urea
CID 94173433
1,1-dioxo-N-(1-pyridin-2-ylethyl)thian-4-amine
CID 43511597
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-quinolin-8-ylurea
CID 108989443
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]-1-methylurea
CID 95134554
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-pyridin-2-ylacetamide
CID 47164063
1-(1,1-dioxothiolan-3-yl)-2-pyridin-2-ylpropan-1-ol
CID 66460317
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
CID 4605115

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea (CID 97089176) is 1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea is C[C@H](NC(=O)N(C)[C@H]1CCS(=O)(=O)C1)c1ccccn1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea?
The InChIKey is GJXBHHLSOJVHCP-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-10(12-5-3-4-7-14-12)15-13(17)16(2)11-6-8-20(18,19)9-11/h3-5,7,10-11H,6,8-9H2,1-2H3,(H,15,17)/t10-,11-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea?
1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea has a molecular weight of 297.38 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea is sourced from PubChem (CID 97089176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).