3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea

C16H22N2O3S — CID 167969729

IUPAC3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea
SMILESCN(C(=O)NC1CCS(=O)(=O)C1)C1CCc2ccccc2C1
InChIInChI=1S/C16H22N2O3S/c1-18(16(19)17-14-8-9-22(20,21)11-14)15-7-6-12-4-2-3-5-13(12)10-15/h2-5,14-15H,6-11H2,1H3,(H,17,19)
InChIKeyNCOGZWMYVZYYPA-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.37
Rot. Bonds2

About 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea

3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea (PubChem CID 167969729) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea
PubChem CID167969729
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea
SMILESCN(C(=O)NC1CCS(=O)(=O)C1)C1CCc2ccccc2C1
InChIInChI=1S/C16H22N2O3S/c1-18(16(19)17-14-8-9-22(20,21)11-14)15-7-6-12-4-2-3-5-13(12)10-15/h2-5,14-15H,6-11H2,1H3,(H,17,19)
InChIKeyNCOGZWMYVZYYPA-UHFFFAOYSA-N
XLogP1.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea with MolForge

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Related Compounds

1-cycloheptyl-3-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 47237189
1,1,3-trimethyl-3-(1,2,3,4-tetrahydronaphthalen-2-yl)urea
CID 127321753
2-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]benzoic acid
CID 61181828
3-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-1-methyl-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea
CID 86952605
3-[(3R)-1,1-dioxothiolan-3-yl]-1,1-dimethylurea
CID 7361259
3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 47108060
1-(2,3-dihydro-1H-inden-1-yl)-3-(1,1-dioxothiolan-3-yl)urea
CID 47127977
N-(1,1-dioxothiolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24698231
2-hydroxy-N-methyl-N-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
CID 97061002
2-hydroxy-N-methyl-N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
CID 97061003
3-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-1-(2-phenoxyethyl)urea
CID 94017294
3-(1-benzyl-5-oxopyrrolidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 108876567

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea (CID 167969729) is 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea is CN(C(=O)NC1CCS(=O)(=O)C1)C1CCc2ccccc2C1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea?
The InChIKey is NCOGZWMYVZYYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-18(16(19)17-14-8-9-22(20,21)11-14)15-7-6-12-4-2-3-5-13(12)10-15/h2-5,14-15H,6-11H2,1H3,(H,17,19).
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea?
3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea has a molecular weight of 322.43 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea is sourced from PubChem (CID 167969729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).