1-[4-[(3S)-1,1-dioxothiolan-3-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea

C19H22N2O4S — CID 166706420

IUPAC1-[4-[(3S)-1,1-dioxothiolan-3-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2ccc([C@@H]3CCS(=O)(=O)C3)cc2)cc1
InChIInChI=1S/C19H22N2O4S/c1-25-18-8-2-14(3-9-18)12-20-19(22)21-17-6-4-15(5-7-17)16-10-11-26(23,24)13-16/h2-9,16H,10-13H2,1H3,(H2,20,21,22)/t16-/m1/s1
InChIKeyXTCBKTLUQZHYAH-MRXNPFEDSA-N
MW374.46 g/mol
LogP2.92
Rot. Bonds5

About 1-[4-[(3S)-1,1-dioxothiolan-3-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea

1-[4-[(3S)-1,1-dioxothiolan-3-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea (PubChem CID 166706420) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 1-[4-[(3S)-1,1-dioxothiolan-3-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[4-[(3S)-1,1-dioxothiolan-3-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea
PubChem CID166706420
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name1-[4-[(3S)-1,1-dioxothiolan-3-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2ccc([C@@H]3CCS(=O)(=O)C3)cc2)cc1
InChIInChI=1S/C19H22N2O4S/c1-25-18-8-2-14(3-9-18)12-20-19(22)21-17-6-4-15(5-7-17)16-10-11-26(23,24)13-16/h2-9,16H,10-13H2,1H3,(H2,20,21,22)/t16-/m1/s1
InChIKeyXTCBKTLUQZHYAH-MRXNPFEDSA-N
XLogP2.92
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(3S)-1,1-dioxothiolan-3-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea with MolForge

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Related Compounds

4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(4-methoxyphenyl)methyl]benzamide
CID 39342660
methyl 4-[[(4-methoxyphenyl)carbamoylamino]methyl]benzoate
CID 34667949
1-[(4-methoxyphenyl)methyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]urea
CID 170288394
N-[[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]methyl]oxetane-3-carboxamide
CID 166706454
1-(4-formylphenyl)-3-[(4-methoxyphenyl)methyl]urea
CID 156825217
1-[(3,5-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea
CID 23795256
1-[(4-methoxyphenyl)methyl]-3-[4-[[(4R)-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]urea
CID 156824565
1-[(4-methoxyphenyl)methyl]-3-(4-sulfamoylphenyl)urea
CID 27870188
1-[4-[(1S)-1-aminoethyl]phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 156824997
1-[4-(diethylaminomethyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 166706407
1-[(4-methoxyphenyl)methyl]-3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]urea
CID 1243878
N-[4-[(4-cyclopropylphenyl)methylcarbamoylamino]phenyl]propanamide
CID 119047540

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-1,1-dioxothiolan-3-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[4-[(3S)-1,1-dioxothiolan-3-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea (CID 166706420) is 1-[4-[(3S)-1,1-dioxothiolan-3-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[4-[(3S)-1,1-dioxothiolan-3-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[4-[(3S)-1,1-dioxothiolan-3-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea is COc1ccc(CNC(=O)Nc2ccc([C@@H]3CCS(=O)(=O)C3)cc2)cc1.
What is the InChIKey of 1-[4-[(3S)-1,1-dioxothiolan-3-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea?
The InChIKey is XTCBKTLUQZHYAH-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-25-18-8-2-14(3-9-18)12-20-19(22)21-17-6-4-15(5-7-17)16-10-11-26(23,24)13-16/h2-9,16H,10-13H2,1H3,(H2,20,21,22)/t16-/m1/s1.
What are the key properties of 1-[4-[(3S)-1,1-dioxothiolan-3-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea?
1-[4-[(3S)-1,1-dioxothiolan-3-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea has a molecular weight of 374.46 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-1,1-dioxothiolan-3-yl]phenyl]-3-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 166706420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).