1-(4-methoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea

C14H20N2O3S — CID 71804942

IUPAC1-(4-methoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea
SMILESCOc1ccc(NC(=O)NCC2(OC)CCSC2)cc1
InChIInChI=1S/C14H20N2O3S/c1-18-12-5-3-11(4-6-12)16-13(17)15-9-14(19-2)7-8-20-10-14/h3-6H,7-10H2,1-2H3,(H2,15,16,17)
InChIKeyHUAALBFPKDYRGJ-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.34
Rot. Bonds5

About 1-(4-methoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea

1-(4-methoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea (PubChem CID 71804942) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea
PubChem CID71804942
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name1-(4-methoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea
SMILESCOc1ccc(NC(=O)NCC2(OC)CCSC2)cc1
InChIInChI=1S/C14H20N2O3S/c1-18-12-5-3-11(4-6-12)16-13(17)15-9-14(19-2)7-8-20-10-14/h3-6H,7-10H2,1-2H3,(H2,15,16,17)
InChIKeyHUAALBFPKDYRGJ-UHFFFAOYSA-N
XLogP2.34
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea
CID 90584520
2-(4-methoxyphenoxy)-N-[(3-methoxythiolan-3-yl)methyl]acetamide
CID 90584294
N'-(3-methoxyphenyl)-N-[(3-methoxythiolan-3-yl)methyl]oxamide
CID 90584455
1-(4-methoxyphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
CID 42960503
1-[(4-methoxythian-4-yl)methyl]-3-(3-methylphenyl)urea
CID 91816850
1-(2-fluorophenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea
CID 71804938
1-(2,3-dimethoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea
CID 71804947
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea
CID 90584533
1-[(4-fluorophenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea
CID 90584515
N'-(3-fluoro-4-methylphenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]oxamide
CID 97414772
methyl N-[4-[(3-methoxythiolan-3-yl)methylsulfamoyl]phenyl]carbamate
CID 72717990
1-[[(4-methoxyphenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433087

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea (CID 71804942) is 1-(4-methoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea is COc1ccc(NC(=O)NCC2(OC)CCSC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea?
The InChIKey is HUAALBFPKDYRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-18-12-5-3-11(4-6-12)16-13(17)15-9-14(19-2)7-8-20-10-14/h3-6H,7-10H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-(4-methoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea?
1-(4-methoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea has a molecular weight of 296.39 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea is sourced from PubChem (CID 71804942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).