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

C12H17N3O3S — CID 94148998

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-pyridin-2-ylethyl]urea
SMILESC[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)c1ccccn1
InChIInChI=1S/C12H17N3O3S/c1-9(11-4-2-3-6-13-11)14-12(16)15-10-5-7-19(17,18)8-10/h2-4,6,9-10H,5,7-8H2,1H3,(H2,14,15,16)/t9-,10-/m0/s1
InChIKeyFOBVYXGXRJBLNR-UWVGGRQHSA-N
MW283.35 g/mol
LogP0.63
Rot. Bonds3

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

1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-pyridin-2-ylethyl]urea (PubChem CID 94148998) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-pyridin-2-ylethyl]urea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-pyridin-2-ylethyl]urea
PubChem CID94148998
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-pyridin-2-ylethyl]urea
SMILESC[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)c1ccccn1
InChIInChI=1S/C12H17N3O3S/c1-9(11-4-2-3-6-13-11)14-12(16)15-10-5-7-19(17,18)8-10/h2-4,6,9-10H,5,7-8H2,1H3,(H2,14,15,16)/t9-,10-/m0/s1
InChIKeyFOBVYXGXRJBLNR-UWVGGRQHSA-N
XLogP0.63
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3S)-1,1-dioxothiolan-3-yl]-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
3-(1-pyridin-2-ylethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 66030429
1,1-dioxo-N-(1-pyridin-2-ylethyl)thian-4-amine
CID 43511597
1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 97089176
1-[(1S)-1-cyclopropylethyl]-3-[(1R)-1-pyridin-2-ylethyl]urea
CID 36970118
1-[(1S)-1-cyclopropylethyl]-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 36970112
1-(1,1-dioxothiolan-3-yl)-2-pyridin-2-ylpropan-1-ol
CID 66460317
1-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]-3-(1-pyridin-2-ylethyl)urea
CID 127337250
1-(1,1-dioxothiolan-3-yl)-3-[3-(pyridin-2-ylamino)propyl]urea
CID 131962718
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 94017297
1-cyclohexyl-3-(dipyridin-2-ylmethyl)urea
CID 11225540
(2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-fluorophenyl)-3-methylbutanamide
CID 39311196

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-pyridin-2-ylethyl]urea?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-pyridin-2-ylethyl]urea (CID 94148998) is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-pyridin-2-ylethyl]urea.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-pyridin-2-ylethyl]urea?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-pyridin-2-ylethyl]urea is C[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)c1ccccn1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-pyridin-2-ylethyl]urea?
The InChIKey is FOBVYXGXRJBLNR-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-9(11-4-2-3-6-13-11)14-12(16)15-10-5-7-19(17,18)8-10/h2-4,6,9-10H,5,7-8H2,1H3,(H2,14,15,16)/t9-,10-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-pyridin-2-ylethyl]urea?
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-pyridin-2-ylethyl]urea has a molecular weight of 283.35 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-pyridin-2-ylethyl]urea is sourced from PubChem (CID 94148998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).