1,3-bis(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea

C9H12N2O5S2 — CID 3420313

IUPAC1,3-bis(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea
SMILESO=C(NC1C=CS(=O)(=O)C1)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C9H12N2O5S2/c12-9(10-7-1-3-17(13,14)5-7)11-8-2-4-18(15,16)6-8/h1-4,7-8H,5-6H2,(H2,10,11,12)
InChIKeyPVQYKTKTVGHCKB-UHFFFAOYSA-N
MW292.34 g/mol
LogP-1.09
Rot. Bonds2

About 1,3-bis(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea

1,3-bis(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea (PubChem CID 3420313) has the molecular formula C9H12N2O5S2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1,3-bis(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea.

Molecular Properties

Compound Name1,3-bis(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea
PubChem CID3420313
Molecular FormulaC9H12N2O5S2
Molecular Weight292.34 g/mol
Exact Mass292.02
IUPAC Name1,3-bis(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea
SMILESO=C(NC1C=CS(=O)(=O)C1)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C9H12N2O5S2/c12-9(10-7-1-3-17(13,14)5-7)11-8-2-4-18(15,16)6-8/h1-4,7-8H,5-6H2,(H2,10,11,12)
InChIKeyPVQYKTKTVGHCKB-UHFFFAOYSA-N
XLogP-1.09
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,1-Dioxido-2,3-dihydrothiophen-3-yl)-1,1-dimethylurea
CID 3119467
1-(1,1-Dioxo-2,3-dihydrothiophen-3-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115583165
1-(1,1-Dioxido-2,3-dihydrothiophen-3-yl)urea
CID 2831187
1-(1,1-Dioxo-2,3-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]hexyl]urea
CID 3719519
1-(1,1-Dioxidotetrahydrothiophen-3-yl)-3-prop-2-en-1-ylurea
CID 4594145
1-[(3R)-1,1-dioxothiolan-3-yl]-3-prop-2-enylurea
CID 7039068
1-[(3S)-1,1-dioxothiolan-3-yl]-3-prop-2-enylurea
CID 7357968
3-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1,1-dimethylurea
CID 7385711
3-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1,1-dimethylurea
CID 7385713
[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]urea
CID 7431321
[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]urea
CID 7431325
N-(1,1-dioxo(3-2,3-dihydrothienyl))butylthiocarboxamide
CID 12844440

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea?
The IUPAC name of 1,3-bis(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea (CID 3420313) is 1,3-bis(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea.
What is the SMILES notation for 1,3-bis(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea?
The canonical SMILES for 1,3-bis(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea is O=C(NC1C=CS(=O)(=O)C1)NC1C=CS(=O)(=O)C1.
What is the InChIKey of 1,3-bis(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea?
The InChIKey is PVQYKTKTVGHCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5S2/c12-9(10-7-1-3-17(13,14)5-7)11-8-2-4-18(15,16)6-8/h1-4,7-8H,5-6H2,(H2,10,11,12).
What are the key properties of 1,3-bis(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea?
1,3-bis(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea has a molecular weight of 292.34 g/mol, XLogP of -1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea is sourced from PubChem (CID 3420313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).