1-(2,3-dimethoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea

C15H22N2O4S — CID 71804947

IUPAC1-(2,3-dimethoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea
SMILESCOc1cccc(NC(=O)NCC2(OC)CCSC2)c1OC
InChIInChI=1S/C15H22N2O4S/c1-19-12-6-4-5-11(13(12)20-2)17-14(18)16-9-15(21-3)7-8-22-10-15/h4-6H,7-10H2,1-3H3,(H2,16,17,18)
InChIKeyYKQZBVVLYMHGIB-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.35
Rot. Bonds6

About 1-(2,3-dimethoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea

1-(2,3-dimethoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea (PubChem CID 71804947) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-(2,3-dimethoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(2,3-dimethoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea
PubChem CID71804947
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name1-(2,3-dimethoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea
SMILESCOc1cccc(NC(=O)NCC2(OC)CCSC2)c1OC
InChIInChI=1S/C15H22N2O4S/c1-19-12-6-4-5-11(13(12)20-2)17-14(18)16-9-15(21-3)7-8-22-10-15/h4-6H,7-10H2,1-3H3,(H2,16,17,18)
InChIKeyYKQZBVVLYMHGIB-UHFFFAOYSA-N
XLogP2.35
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-methoxythiolan-3-yl)methyl]-3-(2-methylphenyl)urea
CID 71804937
1-(2-fluorophenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea
CID 71804938
1-(4-methoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea
CID 71804942
2-(2-methoxyphenoxy)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]acetamide
CID 97414634
N'-(3-methoxyphenyl)-N-[(3-methoxythiolan-3-yl)methyl]oxamide
CID 90584455
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea
CID 90584533
N-[(3-methoxythiolan-3-yl)methyl]-N'-[2-(trifluoromethyl)phenyl]oxamide
CID 90584491
1-[(4-methoxythian-4-yl)methyl]-3-(3-methylphenyl)urea
CID 91816850
N-[[(3S)-3-methoxythiolan-3-yl]methyl]naphthalene-1-carboxamide
CID 97414613
1-[(4-fluorophenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea
CID 90584515
1-(2,3-dimethoxyphenyl)-3-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]urea
CID 90535991
2-(4-fluorophenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]acetamide
CID 97414577

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea?
The IUPAC name of 1-(2,3-dimethoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea (CID 71804947) is 1-(2,3-dimethoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-(2,3-dimethoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea?
The canonical SMILES for 1-(2,3-dimethoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea is COc1cccc(NC(=O)NCC2(OC)CCSC2)c1OC.
What is the InChIKey of 1-(2,3-dimethoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea?
The InChIKey is YKQZBVVLYMHGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-19-12-6-4-5-11(13(12)20-2)17-14(18)16-9-15(21-3)7-8-22-10-15/h4-6H,7-10H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-(2,3-dimethoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea?
1-(2,3-dimethoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea has a molecular weight of 326.42 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea is sourced from PubChem (CID 71804947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).