1-(2,5-dimethoxyphenyl)-3-(1,1-dioxothian-3-yl)urea

C14H20N2O5S — CID 56795391

IUPAC1-(2,5-dimethoxyphenyl)-3-(1,1-dioxothian-3-yl)urea
SMILESCOc1ccc(OC)c(NC(=O)NC2CCCS(=O)(=O)C2)c1
InChIInChI=1S/C14H20N2O5S/c1-20-11-5-6-13(21-2)12(8-11)16-14(17)15-10-4-3-7-22(18,19)9-10/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,15,16,17)
InChIKeyPOWWKKFJPDLNDS-UHFFFAOYSA-N
MW328.39 g/mol
LogP1.40
Rot. Bonds4

About 1-(2,5-dimethoxyphenyl)-3-(1,1-dioxothian-3-yl)urea

1-(2,5-dimethoxyphenyl)-3-(1,1-dioxothian-3-yl)urea (PubChem CID 56795391) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-3-(1,1-dioxothian-3-yl)urea.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-3-(1,1-dioxothian-3-yl)urea
PubChem CID56795391
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name1-(2,5-dimethoxyphenyl)-3-(1,1-dioxothian-3-yl)urea
SMILESCOc1ccc(OC)c(NC(=O)NC2CCCS(=O)(=O)C2)c1
InChIInChI=1S/C14H20N2O5S/c1-20-11-5-6-13(21-2)12(8-11)16-14(17)15-10-4-3-7-22(18,19)9-10/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,15,16,17)
InChIKeyPOWWKKFJPDLNDS-UHFFFAOYSA-N
XLogP1.40
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-cycloheptyl-3-(2,5-dimethoxyphenyl)urea
CID 6470715
1-[(3R)-1,1-dioxothian-3-yl]-3-(4-methoxyphenyl)urea
CID 95628329
1-(5-bromo-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 60545846
1-(2-chloro-4-methoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 95239873
N-[(2,5-dimethoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924086
1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 52592483
N-(2,5-dimethoxyphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyridine-3-carboxamide
CID 109159310
N-[2-(difluoromethoxy)-5-methoxyphenyl]-1,1-dioxothian-3-amine
CID 63909309
N-(2,5-dimethoxyphenyl)-5-[(1,1-dioxothiolan-3-yl)amino]pyrazine-2-carboxamide
CID 109285300
1-[(3S)-1,1-dioxothian-3-yl]-3-(4-fluoro-2-methylphenyl)urea
CID 95636178
3-[(1,1-dioxothian-3-yl)amino]-4-methoxybenzamide
CID 63922418
1-(5-chloro-2-methoxyphenyl)-3-cyclododecylurea
CID 108875500

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-3-(1,1-dioxothian-3-yl)urea?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-3-(1,1-dioxothian-3-yl)urea (CID 56795391) is 1-(2,5-dimethoxyphenyl)-3-(1,1-dioxothian-3-yl)urea.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-3-(1,1-dioxothian-3-yl)urea?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-3-(1,1-dioxothian-3-yl)urea is COc1ccc(OC)c(NC(=O)NC2CCCS(=O)(=O)C2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-3-(1,1-dioxothian-3-yl)urea?
The InChIKey is POWWKKFJPDLNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-20-11-5-6-13(21-2)12(8-11)16-14(17)15-10-4-3-7-22(18,19)9-10/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-(2,5-dimethoxyphenyl)-3-(1,1-dioxothian-3-yl)urea?
1-(2,5-dimethoxyphenyl)-3-(1,1-dioxothian-3-yl)urea has a molecular weight of 328.39 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-3-(1,1-dioxothian-3-yl)urea is sourced from PubChem (CID 56795391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).