1-tert-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea

C9H16N2O2S2 — CID 43828059

IUPAC1-tert-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
SMILESCC(C)(C)NC(=S)NC1=CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O2S2/c1-9(2,3)11-8(14)10-7-4-5-15(12,13)6-7/h4H,5-6H2,1-3H3,(H2,10,11,14)
InChIKeyOTNHMYBLGAHANG-UHFFFAOYSA-N
MW248.37 g/mol
LogP0.56
Rot. Bonds1

About 1-tert-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea

1-tert-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea (PubChem CID 43828059) has the molecular formula C9H16N2O2S2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-tert-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
PubChem CID43828059
Molecular FormulaC9H16N2O2S2
Molecular Weight248.37 g/mol
Exact Mass248.07
IUPAC Name1-tert-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
SMILESCC(C)(C)NC(=S)NC1=CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O2S2/c1-9(2,3)11-8(14)10-7-4-5-15(12,13)6-7/h4H,5-6H2,1-3H3,(H2,10,11,14)
InChIKeyOTNHMYBLGAHANG-UHFFFAOYSA-N
XLogP0.56
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 50.56
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-tert-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea?
The IUPAC name of 1-tert-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea (CID 43828059) is 1-tert-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea.
What is the SMILES notation for 1-tert-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea?
The canonical SMILES for 1-tert-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea is CC(C)(C)NC(=S)NC1=CCS(=O)(=O)C1.
What is the InChIKey of 1-tert-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea?
The InChIKey is OTNHMYBLGAHANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S2/c1-9(2,3)11-8(14)10-7-4-5-15(12,13)6-7/h4H,5-6H2,1-3H3,(H2,10,11,14).
What are the key properties of 1-tert-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea?
1-tert-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea has a molecular weight of 248.37 g/mol, XLogP of 0.56, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea is sourced from PubChem (CID 43828059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).