O-ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate

C7H11NO3S2 — CID 43827766

IUPACO-ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate
SMILESCCOC(=S)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C7H11NO3S2/c1-2-11-7(12)8-6-3-4-13(9,10)5-6/h3-4,6H,2,5H2,1H3,(H,8,12)
InChIKeyVNKUVTRNIIHHJR-UHFFFAOYSA-N
MW221.30 g/mol
LogP0.21
Rot. Bonds2

About O-ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate

O-ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate (PubChem CID 43827766) has the molecular formula C7H11NO3S2 and a molecular weight of 221.30 g/mol. Its IUPAC name is O-ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate.

Molecular Properties

Compound NameO-ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate
PubChem CID43827766
Molecular FormulaC7H11NO3S2
Molecular Weight221.30 g/mol
Exact Mass221.02
IUPAC NameO-ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate
SMILESCCOC(=S)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C7H11NO3S2/c1-2-11-7(12)8-6-3-4-13(9,10)5-6/h3-4,6H,2,5H2,1H3,(H,8,12)
InChIKeyVNKUVTRNIIHHJR-UHFFFAOYSA-N
XLogP0.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2-methylpropyl)thiourea
CID 43828485
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-propylurea
CID 102551532
O-(2-propan-2-ylphenyl) N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate
CID 102567003
1-butyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea
CID 43828062
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-prop-2-enylthiourea
CID 3640731
1-butan-2-yl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea
CID 3780631
5-amino-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)hexanamide
CID 82852448
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-methoxyphenyl)thiourea
CID 3810935
1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea
CID 43828131
2-amino-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-ethoxybenzamide
CID 81420200
2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-2-methylbutanoic acid
CID 79801707
3-(3,5-dimethylphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide
CID 95125841

Frequently Asked Questions

What is the IUPAC name of O-ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate?
The IUPAC name of O-ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate (CID 43827766) is O-ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate.
What is the SMILES notation for O-ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate?
The canonical SMILES for O-ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate is CCOC(=S)NC1C=CS(=O)(=O)C1.
What is the InChIKey of O-ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate?
The InChIKey is VNKUVTRNIIHHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S2/c1-2-11-7(12)8-6-3-4-13(9,10)5-6/h3-4,6H,2,5H2,1H3,(H,8,12).
What are the key properties of O-ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate?
O-ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate has a molecular weight of 221.30 g/mol, XLogP of 0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate is sourced from PubChem (CID 43827766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).