1-(4-methylphenyl)-3-[(3S)-2-oxothiolan-3-yl]urea

C12H14N2O2S — CID 40596493

IUPAC1-(4-methylphenyl)-3-[(3S)-2-oxothiolan-3-yl]urea
SMILESCc1ccc(NC(=O)N[C@H]2CCSC2=O)cc1
InChIInChI=1S/C12H14N2O2S/c1-8-2-4-9(5-3-8)13-12(16)14-10-6-7-17-11(10)15/h2-5,10H,6-7H2,1H3,(H2,13,14,16)/t10-/m0/s1
InChIKeyXZPISPQSJCVSED-JTQLQIEISA-N
MW250.32 g/mol
LogP2.15
Rot. Bonds2

About 1-(4-methylphenyl)-3-[(3S)-2-oxothiolan-3-yl]urea

1-(4-methylphenyl)-3-[(3S)-2-oxothiolan-3-yl]urea (PubChem CID 40596493) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[(3S)-2-oxothiolan-3-yl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[(3S)-2-oxothiolan-3-yl]urea
PubChem CID40596493
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name1-(4-methylphenyl)-3-[(3S)-2-oxothiolan-3-yl]urea
SMILESCc1ccc(NC(=O)N[C@H]2CCSC2=O)cc1
InChIInChI=1S/C12H14N2O2S/c1-8-2-4-9(5-3-8)13-12(16)14-10-6-7-17-11(10)15/h2-5,10H,6-7H2,1H3,(H2,13,14,16)/t10-/m0/s1
InChIKeyXZPISPQSJCVSED-JTQLQIEISA-N
XLogP2.15
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.15
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-[(3S)-2-oxothiolan-3-yl]-3-phenylurea
CID 40598347
1,3-bis(2-oxothiolan-3-yl)urea
CID 110189672
1-(dimethylamino)-3-(2-oxothiolan-3-yl)urea
CID 130010775
1-(4-methylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)urea
CID 17423192
1-(4-hydroxycyclohexyl)-3-(4-methylphenyl)urea
CID 17412691
1-[(1S,2S)-2-hydroxycyclopentyl]-3-(4-methylphenyl)urea
CID 40653337
1-(4-methylphenyl)-3-[(1S,5S)-9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 50903525
1-(3-aminocyclobutyl)-3-(4-methylphenyl)urea
CID 43596708
1-[(1S)-1-cyclopropylethyl]-3-(4-methylphenyl)urea
CID 51641371
1-[(4S,5S)-1,3-dimethyl-5-[(4-methylphenyl)carbamoylamino]-2-oxoimidazolidin-4-yl]-3-(4-methylphenyl)urea
CID 7446709
1-(4-methylphenyl)-3-(2-methylpiperidin-3-yl)urea
CID 79043190
1-(2-aminocyclohexyl)-3-(4-methylphenyl)urea
CID 55150019

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[(3S)-2-oxothiolan-3-yl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[(3S)-2-oxothiolan-3-yl]urea (CID 40596493) is 1-(4-methylphenyl)-3-[(3S)-2-oxothiolan-3-yl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[(3S)-2-oxothiolan-3-yl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[(3S)-2-oxothiolan-3-yl]urea is Cc1ccc(NC(=O)N[C@H]2CCSC2=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[(3S)-2-oxothiolan-3-yl]urea?
The InChIKey is XZPISPQSJCVSED-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-8-2-4-9(5-3-8)13-12(16)14-10-6-7-17-11(10)15/h2-5,10H,6-7H2,1H3,(H2,13,14,16)/t10-/m0/s1.
What are the key properties of 1-(4-methylphenyl)-3-[(3S)-2-oxothiolan-3-yl]urea?
1-(4-methylphenyl)-3-[(3S)-2-oxothiolan-3-yl]urea has a molecular weight of 250.32 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[(3S)-2-oxothiolan-3-yl]urea is sourced from PubChem (CID 40596493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).