1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-diphenylurea

C17H16N2O3S — CID 3666621

IUPAC1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-diphenylurea
SMILESO=C(Nc1ccccc1)N(c1ccccc1)C1C=CS(=O)(=O)C1
InChIInChI=1S/C17H16N2O3S/c20-17(18-14-7-3-1-4-8-14)19(15-9-5-2-6-10-15)16-11-12-23(21,22)13-16/h1-12,16H,13H2,(H,18,20)
InChIKeyMKNXGJXJJVEJDD-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.04
Rot. Bonds3

About 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-diphenylurea

1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-diphenylurea (PubChem CID 3666621) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-diphenylurea.

Molecular Properties

Compound Name1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-diphenylurea
PubChem CID3666621
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-diphenylurea
SMILESO=C(Nc1ccccc1)N(c1ccccc1)C1C=CS(=O)(=O)C1
InChIInChI=1S/C17H16N2O3S/c20-17(18-14-7-3-1-4-8-14)19(15-9-5-2-6-10-15)16-11-12-23(21,22)13-16/h1-12,16H,13H2,(H,18,20)
InChIKeyMKNXGJXJJVEJDD-UHFFFAOYSA-N
XLogP3.04
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-diphenylurea?
The IUPAC name of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-diphenylurea (CID 3666621) is 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-diphenylurea.
What is the SMILES notation for 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-diphenylurea?
The canonical SMILES for 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-diphenylurea is O=C(Nc1ccccc1)N(c1ccccc1)C1C=CS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-diphenylurea?
The InChIKey is MKNXGJXJJVEJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c20-17(18-14-7-3-1-4-8-14)19(15-9-5-2-6-10-15)16-11-12-23(21,22)13-16/h1-12,16H,13H2,(H,18,20).
What are the key properties of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-diphenylurea?
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-diphenylurea has a molecular weight of 328.39 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-diphenylurea is sourced from PubChem (CID 3666621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).