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

C13H19N3O3S — CID 94163988

IUPAC1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
SMILESC[C@H](NC(=O)NC[C@@H]1CCS(=O)(=O)C1)c1cccnc1
InChIInChI=1S/C13H19N3O3S/c1-10(12-3-2-5-14-8-12)16-13(17)15-7-11-4-6-20(18,19)9-11/h2-3,5,8,10-11H,4,6-7,9H2,1H3,(H2,15,16,17)/t10-,11-/m0/s1
InChIKeyVQZSSDMHYGWQAL-QWRGUYRKSA-N
MW297.38 g/mol
LogP0.88
Rot. Bonds4

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

1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea (PubChem CID 94163988) 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]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea.

Molecular Properties

Compound Name1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
PubChem CID94163988
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
SMILESC[C@H](NC(=O)NC[C@@H]1CCS(=O)(=O)C1)c1cccnc1
InChIInChI=1S/C13H19N3O3S/c1-10(12-3-2-5-14-8-12)16-13(17)15-7-11-4-6-20(18,19)9-11/h2-3,5,8,10-11H,4,6-7,9H2,1H3,(H2,15,16,17)/t10-,11-/m0/s1
InChIKeyVQZSSDMHYGWQAL-QWRGUYRKSA-N
XLogP0.88
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3-carboxamide
CID 47156864
1-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 95598516
1-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(1-pyridin-3-ylethyl)urea
CID 56827109
1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea
CID 94021412
1,1-dioxo-N-[(1R)-1-pyridin-3-ylethyl]thian-4-amine
CID 81404409
1,1-dioxo-N-[(1S)-1-pyridin-3-ylethyl]thian-4-amine
CID 81406804
2-(cyclopropylmethylamino)-N-[(1S)-1-pyridin-3-ylethyl]acetamide
CID 81404899
1-methyl-3-(1-pyridin-3-ylethyl)urea
CID 115576611
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-hydroxy-2-phenylethyl)urea
CID 53498206
1,1-dioxo-4-[[(1S)-1-pyridin-3-ylethyl]amino]thiolan-3-ol
CID 81403977
2-methyl-3-(1-pyridin-3-ylethylcarbamoylamino)propanoic acid
CID 62670638
1-[[(2R,3R)-2-phenyloxan-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 124832309

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea?
The IUPAC name of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea (CID 94163988) is 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea.
What is the SMILES notation for 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea?
The canonical SMILES for 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea is C[C@H](NC(=O)NC[C@@H]1CCS(=O)(=O)C1)c1cccnc1.
What is the InChIKey of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea?
The InChIKey is VQZSSDMHYGWQAL-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-10(12-3-2-5-14-8-12)16-13(17)15-7-11-4-6-20(18,19)9-11/h2-3,5,8,10-11H,4,6-7,9H2,1H3,(H2,15,16,17)/t10-,11-/m0/s1.
What are the key properties of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea?
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea has a molecular weight of 297.38 g/mol, XLogP of 0.88, 4 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]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea is sourced from PubChem (CID 94163988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).