3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1,1-diethylthiourea

C9H16N2O2S2 — CID 43828397

IUPAC3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1,1-diethylthiourea
SMILESCCN(CC)C(=S)NC1=CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O2S2/c1-3-11(4-2)9(14)10-8-5-6-15(12,13)7-8/h5H,3-4,6-7H2,1-2H3,(H,10,14)
InChIKeyCUAQETLNKNBGOP-UHFFFAOYSA-N
MW248.37 g/mol
LogP0.51
Rot. Bonds3

About 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1,1-diethylthiourea

3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1,1-diethylthiourea (PubChem CID 43828397) has the molecular formula C9H16N2O2S2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1,1-diethylthiourea.

Molecular Properties

Compound Name3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1,1-diethylthiourea
PubChem CID43828397
Molecular FormulaC9H16N2O2S2
Molecular Weight248.37 g/mol
Exact Mass248.07
IUPAC Name3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1,1-diethylthiourea
SMILESCCN(CC)C(=S)NC1=CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O2S2/c1-3-11(4-2)9(14)10-8-5-6-15(12,13)7-8/h5H,3-4,6-7H2,1-2H3,(H,10,14)
InChIKeyCUAQETLNKNBGOP-UHFFFAOYSA-N
XLogP0.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Cyclohexyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methylthiourea
CID 5102303
1-[(2R)-butan-2-yl]-3-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 2044968
1-[(2S)-butan-2-yl]-3-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 2044969
3-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea
CID 3316245
3-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea
CID 3654188
3-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylthiourea
CID 3654545
1-Butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
CID 3756827
1-Butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea
CID 3760327
1,3-Bis(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
CID 3766526
1-Butan-2-yl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
CID 3845358
1-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-3-ethylthiourea
CID 3847775
1-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-3-(2-methylpropyl)thiourea
CID 4204062

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1,1-diethylthiourea?
The IUPAC name of 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1,1-diethylthiourea (CID 43828397) is 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1,1-diethylthiourea.
What is the SMILES notation for 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1,1-diethylthiourea?
The canonical SMILES for 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1,1-diethylthiourea is CCN(CC)C(=S)NC1=CCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1,1-diethylthiourea?
The InChIKey is CUAQETLNKNBGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S2/c1-3-11(4-2)9(14)10-8-5-6-15(12,13)7-8/h5H,3-4,6-7H2,1-2H3,(H,10,14).
What are the key properties of 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1,1-diethylthiourea?
3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1,1-diethylthiourea has a molecular weight of 248.37 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1,1-diethylthiourea is sourced from PubChem (CID 43828397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).