1-benzyl-3-[(3S)-2-oxooxolan-3-yl]thiourea

C12H14N2O2S — CID 7638193

IUPAC1-benzyl-3-[(3S)-2-oxooxolan-3-yl]thiourea
SMILESO=C1OCC[C@@H]1NC(=S)NCc1ccccc1
InChIInChI=1S/C12H14N2O2S/c15-11-10(6-7-16-11)14-12(17)13-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,13,14,17)/t10-/m0/s1
InChIKeyBSNSWKGOZOITPY-JTQLQIEISA-N
MW250.32 g/mol
LogP0.97
Rot. Bonds3

About 1-benzyl-3-[(3S)-2-oxooxolan-3-yl]thiourea

1-benzyl-3-[(3S)-2-oxooxolan-3-yl]thiourea (PubChem CID 7638193) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 1-benzyl-3-[(3S)-2-oxooxolan-3-yl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(3S)-2-oxooxolan-3-yl]thiourea
PubChem CID7638193
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name1-benzyl-3-[(3S)-2-oxooxolan-3-yl]thiourea
SMILESO=C1OCC[C@@H]1NC(=S)NCc1ccccc1
InChIInChI=1S/C12H14N2O2S/c15-11-10(6-7-16-11)14-12(17)13-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,13,14,17)/t10-/m0/s1
InChIKeyBSNSWKGOZOITPY-JTQLQIEISA-N
XLogP0.97
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[(3S)-2-oxooxolan-3-yl]thiourea
CID 130891062
3-[1-(benzylamino)ethenyl]oxolan-2-one
CID 11820655
3-oxo-N-[(3R)-2-oxooxolan-3-yl]-4-phenylbutanamide
CID 11499897
N-[(3S)-2-oxooxolan-3-yl]-6-phenylhexanamide
CID 25258810
3-(2-phenylethylamino)oxolan-2-one
CID 43823897
1-benzyl-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 7472003
1-benzyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 7924746
1-benzyl-3-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]thiourea
CID 26873393
1-benzyl-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]thiourea
CID 26873392
1-benzyl-3-[(1R,2S)-2-hydroxycyclohexyl]thiourea
CID 40622518
1-benzyl-3-[(1R,2R)-2-hydroxycyclohexyl]thiourea
CID 40622519
N-(2-oxooxolan-3-yl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 2998651

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(3S)-2-oxooxolan-3-yl]thiourea?
The IUPAC name of 1-benzyl-3-[(3S)-2-oxooxolan-3-yl]thiourea (CID 7638193) is 1-benzyl-3-[(3S)-2-oxooxolan-3-yl]thiourea.
What is the SMILES notation for 1-benzyl-3-[(3S)-2-oxooxolan-3-yl]thiourea?
The canonical SMILES for 1-benzyl-3-[(3S)-2-oxooxolan-3-yl]thiourea is O=C1OCC[C@@H]1NC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[(3S)-2-oxooxolan-3-yl]thiourea?
The InChIKey is BSNSWKGOZOITPY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N2O2S/c15-11-10(6-7-16-11)14-12(17)13-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,13,14,17)/t10-/m0/s1.
What are the key properties of 1-benzyl-3-[(3S)-2-oxooxolan-3-yl]thiourea?
1-benzyl-3-[(3S)-2-oxooxolan-3-yl]thiourea has a molecular weight of 250.32 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(3S)-2-oxooxolan-3-yl]thiourea is sourced from PubChem (CID 7638193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).