(1,1-dioxothiolan-3-yl)thiourea

C5H10N2O2S2 — CID 2831200

IUPAC(1,1-dioxothiolan-3-yl)thiourea
SMILESNC(=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C5H10N2O2S2/c6-5(10)7-4-1-2-11(8,9)3-4/h4H,1-3H2,(H3,6,7,10)
InChIKeyZKQAFLPPDHWQCK-UHFFFAOYSA-N
MW194.28 g/mol
LogP-0.99
Rot. Bonds1

About (1,1-dioxothiolan-3-yl)thiourea

(1,1-dioxothiolan-3-yl)thiourea (PubChem CID 2831200) has the molecular formula C5H10N2O2S2 and a molecular weight of 194.28 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)thiourea.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)thiourea
PubChem CID2831200
Molecular FormulaC5H10N2O2S2
Molecular Weight194.28 g/mol
Exact Mass194.02
IUPAC Name(1,1-dioxothiolan-3-yl)thiourea
SMILESNC(=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C5H10N2O2S2/c6-5(10)7-4-1-2-11(8,9)3-4/h4H,1-3H2,(H3,6,7,10)
InChIKeyZKQAFLPPDHWQCK-UHFFFAOYSA-N
XLogP-0.99
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 5-0.99
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

Sulfocarbathione
CID 2770187
N-(1,1-dioxidotetrahydrothiophen-3-yl)hydrazinecarbothioamide
CID 2772058
3-({[(Dimethylamino)amino]thioxomethyl}amino)thiolane-1,1-dione
CID 3768842
1,3-Bis(1,1-dioxidotetrahydrothiophen-3-yl)thiourea
CID 2831203
Propyl 1,1-dioxidotetrahydrothien-3-yldithiocarbamate
CID 2831153
3-{[(Dimethylamino)thioxomethyl]amino}thiolane-1,1-dione
CID 2831206
1-Methyl-3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)thiourea
CID 5105211
3-Methyl-3-({[(methylethyl)amino]thioxomethyl}amino)thiolane-1,1-dione
CID 3958868
(1,1-Dioxidotetrahydrothiophen-3-yl)carbamodithioate
CID 3094471
1-(1,1-Dioxidotetrahydrothiophen-3-yl)-3-methylthiourea
CID 2831168
3-[(Ethylthiothioxomethyl)amino]-1-hydroxythiolan-1-one
CID 3093519
Potassium 3-sulfolanyldithiocarbamate
CID 6336046

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)thiourea?
The IUPAC name of (1,1-dioxothiolan-3-yl)thiourea (CID 2831200) is (1,1-dioxothiolan-3-yl)thiourea.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)thiourea?
The canonical SMILES for (1,1-dioxothiolan-3-yl)thiourea is NC(=S)NC1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)thiourea?
The InChIKey is ZKQAFLPPDHWQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O2S2/c6-5(10)7-4-1-2-11(8,9)3-4/h4H,1-3H2,(H3,6,7,10).
What are the key properties of (1,1-dioxothiolan-3-yl)thiourea?
(1,1-dioxothiolan-3-yl)thiourea has a molecular weight of 194.28 g/mol, XLogP of -0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)thiourea is sourced from PubChem (CID 2831200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).