1-[(3S)-2-oxothiolan-3-yl]-3-phenylurea

C11H12N2O2S — CID 40598347

IUPAC1-[(3S)-2-oxothiolan-3-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N[C@H]1CCSC1=O
InChIInChI=1S/C11H12N2O2S/c14-10-9(6-7-16-10)13-11(15)12-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,13,15)/t9-/m0/s1
InChIKeyFIROHHJELDOGIJ-VIFPVBQESA-N
MW236.30 g/mol
LogP1.84
Rot. Bonds2

About 1-[(3S)-2-oxothiolan-3-yl]-3-phenylurea

1-[(3S)-2-oxothiolan-3-yl]-3-phenylurea (PubChem CID 40598347) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 1-[(3S)-2-oxothiolan-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(3S)-2-oxothiolan-3-yl]-3-phenylurea
PubChem CID40598347
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name1-[(3S)-2-oxothiolan-3-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N[C@H]1CCSC1=O
InChIInChI=1S/C11H12N2O2S/c14-10-9(6-7-16-10)13-11(15)12-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,13,15)/t9-/m0/s1
InChIKeyFIROHHJELDOGIJ-VIFPVBQESA-N
XLogP1.84
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-3-[(3S)-2-oxothiolan-3-yl]urea
CID 40596493
1,3-bis(2-oxothiolan-3-yl)urea
CID 110189672
1-(dimethylamino)-3-(2-oxothiolan-3-yl)urea
CID 130010775
N-(2-oxothiolan-3-yl)-2,3-diphenylprop-2-enamide
CID 4287610
1-phenyl-3-(thiolan-3-yl)urea
CID 2805565
1-(2,5-dioxopyrrolidin-3-yl)-3-phenylurea
CID 110462621
cis-(1R,3S)-3-(phenylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106321479
2-(1,3-dioxoisoindol-2-yl)-N-(2-oxothiolan-3-yl)acetamide
CID 2904820
2-[2-oxo-3-(phenylcarbamoylamino)pyrrolidin-1-yl]acetamide
CID 141007629
N-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]furan-2-carboxamide
CID 702120
N-[(3S)-2-oxothiolan-3-yl]cyclopentanecarboxamide
CID 138638906
1-(azetidin-3-yl)-3-phenylurea
CID 66185847

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2-oxothiolan-3-yl]-3-phenylurea?
The IUPAC name of 1-[(3S)-2-oxothiolan-3-yl]-3-phenylurea (CID 40598347) is 1-[(3S)-2-oxothiolan-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[(3S)-2-oxothiolan-3-yl]-3-phenylurea?
The canonical SMILES for 1-[(3S)-2-oxothiolan-3-yl]-3-phenylurea is O=C(Nc1ccccc1)N[C@H]1CCSC1=O.
What is the InChIKey of 1-[(3S)-2-oxothiolan-3-yl]-3-phenylurea?
The InChIKey is FIROHHJELDOGIJ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12N2O2S/c14-10-9(6-7-16-10)13-11(15)12-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,13,15)/t9-/m0/s1.
What are the key properties of 1-[(3S)-2-oxothiolan-3-yl]-3-phenylurea?
1-[(3S)-2-oxothiolan-3-yl]-3-phenylurea has a molecular weight of 236.30 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2-oxothiolan-3-yl]-3-phenylurea is sourced from PubChem (CID 40598347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).