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

C7H12N2O2S — CID 130891062

IUPAC1-ethyl-3-[(3S)-2-oxooxolan-3-yl]thiourea
SMILESCCNC(=S)N[C@H]1CCOC1=O
InChIInChI=1S/C7H12N2O2S/c1-2-8-7(12)9-5-3-4-11-6(5)10/h5H,2-4H2,1H3,(H2,8,9,12)/t5-/m0/s1
InChIKeyMRFIDZDQPBVJBW-YFKPBYRVSA-N
MW188.25 g/mol
LogP-0.21
Rot. Bonds2

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

1-ethyl-3-[(3S)-2-oxooxolan-3-yl]thiourea (PubChem CID 130891062) has the molecular formula C7H12N2O2S and a molecular weight of 188.25 g/mol. Its IUPAC name is 1-ethyl-3-[(3S)-2-oxooxolan-3-yl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(3S)-2-oxooxolan-3-yl]thiourea
PubChem CID130891062
Molecular FormulaC7H12N2O2S
Molecular Weight188.25 g/mol
Exact Mass188.06
IUPAC Name1-ethyl-3-[(3S)-2-oxooxolan-3-yl]thiourea
SMILESCCNC(=S)N[C@H]1CCOC1=O
InChIInChI=1S/C7H12N2O2S/c1-2-8-7(12)9-5-3-4-11-6(5)10/h5H,2-4H2,1H3,(H2,8,9,12)/t5-/m0/s1
InChIKeyMRFIDZDQPBVJBW-YFKPBYRVSA-N
XLogP-0.21
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3S)-2-oxooxolan-3-yl]thiourea?
The IUPAC name of 1-ethyl-3-[(3S)-2-oxooxolan-3-yl]thiourea (CID 130891062) is 1-ethyl-3-[(3S)-2-oxooxolan-3-yl]thiourea.
What is the SMILES notation for 1-ethyl-3-[(3S)-2-oxooxolan-3-yl]thiourea?
The canonical SMILES for 1-ethyl-3-[(3S)-2-oxooxolan-3-yl]thiourea is CCNC(=S)N[C@H]1CCOC1=O.
What is the InChIKey of 1-ethyl-3-[(3S)-2-oxooxolan-3-yl]thiourea?
The InChIKey is MRFIDZDQPBVJBW-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12N2O2S/c1-2-8-7(12)9-5-3-4-11-6(5)10/h5H,2-4H2,1H3,(H2,8,9,12)/t5-/m0/s1.
What are the key properties of 1-ethyl-3-[(3S)-2-oxooxolan-3-yl]thiourea?
1-ethyl-3-[(3S)-2-oxooxolan-3-yl]thiourea has a molecular weight of 188.25 g/mol, XLogP of -0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3S)-2-oxooxolan-3-yl]thiourea is sourced from PubChem (CID 130891062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).