1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylurea

C17H20N2O3S — CID 3155089

IUPAC1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylurea
SMILESCN(C(=O)Nc1cccc2ccccc12)C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C17H20N2O3S/c1-17(10-11-23(21,22)12-17)19(2)16(20)18-15-9-5-7-13-6-3-4-8-14(13)15/h3-9H,10-12H2,1-2H3,(H,18,20)
InChIKeyOFKAAWJRQYYPGT-UHFFFAOYSA-N
MW332.42 g/mol
LogP2.88
Rot. Bonds2

About 1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylurea

1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylurea (PubChem CID 3155089) has the molecular formula C17H20N2O3S and a molecular weight of 332.42 g/mol. Its IUPAC name is 1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylurea
PubChem CID3155089
Molecular FormulaC17H20N2O3S
Molecular Weight332.42 g/mol
Exact Mass332.12
IUPAC Name1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylurea
SMILESCN(C(=O)Nc1cccc2ccccc12)C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C17H20N2O3S/c1-17(10-11-23(21,22)12-17)19(2)16(20)18-15-9-5-7-13-6-3-4-8-14(13)15/h3-9H,10-12H2,1-2H3,(H,18,20)
InChIKeyOFKAAWJRQYYPGT-UHFFFAOYSA-N
XLogP2.88
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-N-naphthalen-1-ylcyclopentane-1-carboxamide
CID 60867744
1,1-bis(2-methylpropyl)-3-naphthalen-1-ylurea
CID 19835720
2-methyl-N-naphthalen-1-ylpiperidine-2-carboxamide
CID 104596031
1-naphthalen-1-yl-3-[2-(naphthalen-1-ylcarbamoylamino)phenyl]urea
CID 177491059
1-naphthalen-1-yl-3-[5-(naphthalen-1-ylcarbamoylamino)naphthalen-1-yl]urea
CID 27190755
N,N'-dinaphthalen-1-ylbutanediamide
CID 1346643
2,2-dimethyl-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 65460543
1-(2-methoxyethyl)-3-naphthalen-1-yl-1-propylurea
CID 3823639
1-[[(3R)-3-hydroxypyrrolidin-3-yl]methyl]-3-naphthalen-1-ylurea
CID 124523480
naphthalen-1-ylurea;hydrochloride
CID 141142203
3-ethyl-1-methyl-1-(naphthalen-1-ylcarbamoylamino)urea
CID 75449952
1-methyl-3-naphthalen-1-yl-1-(pyrrolidin-2-ylmethyl)urea
CID 106613136

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylurea?
The IUPAC name of 1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylurea (CID 3155089) is 1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylurea?
The canonical SMILES for 1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylurea is CN(C(=O)Nc1cccc2ccccc12)C1(C)CCS(=O)(=O)C1.
What is the InChIKey of 1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylurea?
The InChIKey is OFKAAWJRQYYPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-17(10-11-23(21,22)12-17)19(2)16(20)18-15-9-5-7-13-6-3-4-8-14(13)15/h3-9H,10-12H2,1-2H3,(H,18,20).
What are the key properties of 1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylurea?
1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylurea has a molecular weight of 332.42 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylurea is sourced from PubChem (CID 3155089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).