1-(3-methyl-1,1-dioxothiolan-3-yl)-3-phenylurea

C12H16N2O3S — CID 2897589

IUPAC1-(3-methyl-1,1-dioxothiolan-3-yl)-3-phenylurea
SMILESCC1(NC(=O)Nc2ccccc2)CCS(=O)(=O)C1
InChIInChI=1S/C12H16N2O3S/c1-12(7-8-18(16,17)9-12)14-11(15)13-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H2,13,14,15)
InChIKeyAYHGJAMGGHONRP-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.39
Rot. Bonds2

About 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-phenylurea

1-(3-methyl-1,1-dioxothiolan-3-yl)-3-phenylurea (PubChem CID 2897589) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-phenylurea.

Molecular Properties

Compound Name1-(3-methyl-1,1-dioxothiolan-3-yl)-3-phenylurea
PubChem CID2897589
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name1-(3-methyl-1,1-dioxothiolan-3-yl)-3-phenylurea
SMILESCC1(NC(=O)Nc2ccccc2)CCS(=O)(=O)C1
InChIInChI=1S/C12H16N2O3S/c1-12(7-8-18(16,17)9-12)14-11(15)13-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H2,13,14,15)
InChIKeyAYHGJAMGGHONRP-UHFFFAOYSA-N
XLogP1.39
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-(Methylsulfonyl)phenyl)-3-phenylurea
CID 44447099
1-(3-Methyl-1,1-dioxidotetrahydrothiophen-3-yl)-3-(3-methylphenyl)urea
CID 3152354
N-(1,1-dioxothiolan-3-yl)-N-butyl(phenylamino)carboxamide
CID 3772838
1-(1,1-Dioxidotetrahydrothiophen-3-yl)-1-methyl-3-phenylurea
CID 3152349
C18H26N4O4S4
CID 3414188
1-(3-(Dimethylamino)phenyl)-3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 2906251
N-[2-(tert-butylthio)ethyl]-N'-phenylurea
CID 2264394
N-butyl-N-(1,1-dioxidotetrahydro-3-thienyl)-N'-phenylthiourea
CID 2896545
1-Hydroxy-3-{[(phenylamino)thioxomethyl]propylamino}thiolan-1-one
CID 2896853
1-(1,1-Dioxothiolan-3-yl)-3-(2-methylphenyl)urea
CID 2963355
1-(1,1-Dioxido-2,3-dihydrothiophen-3-yl)-1,3-diphenylurea
CID 3666621
3-Methyl-3-{[(phenylamino)thioxomethyl]amino}thiolane-1,1-dione
CID 4362570

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-phenylurea?
The IUPAC name of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-phenylurea (CID 2897589) is 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-phenylurea.
What is the SMILES notation for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-phenylurea?
The canonical SMILES for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-phenylurea is CC1(NC(=O)Nc2ccccc2)CCS(=O)(=O)C1.
What is the InChIKey of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-phenylurea?
The InChIKey is AYHGJAMGGHONRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-12(7-8-18(16,17)9-12)14-11(15)13-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H2,13,14,15).
What are the key properties of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-phenylurea?
1-(3-methyl-1,1-dioxothiolan-3-yl)-3-phenylurea has a molecular weight of 268.34 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-phenylurea is sourced from PubChem (CID 2897589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).