1-(1-benzofuran-2-ylmethyl)-3-[(3R)-1,1-dioxothian-3-yl]-1-methylurea

C16H20N2O4S — CID 97257545

IUPAC1-(1-benzofuran-2-ylmethyl)-3-[(3R)-1,1-dioxothian-3-yl]-1-methylurea
SMILESCN(Cc1cc2ccccc2o1)C(=O)N[C@@H]1CCCS(=O)(=O)C1
InChIInChI=1S/C16H20N2O4S/c1-18(10-14-9-12-5-2-3-7-15(12)22-14)16(19)17-13-6-4-8-23(20,21)11-13/h2-3,5,7,9,13H,4,6,8,10-11H2,1H3,(H,17,19)/t13-/m1/s1
InChIKeyWOZXBPINZDDEOX-CYBMUJFWSA-N
MW336.41 g/mol
LogP2.15
Rot. Bonds3

About 1-(1-benzofuran-2-ylmethyl)-3-[(3R)-1,1-dioxothian-3-yl]-1-methylurea

1-(1-benzofuran-2-ylmethyl)-3-[(3R)-1,1-dioxothian-3-yl]-1-methylurea (PubChem CID 97257545) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylmethyl)-3-[(3R)-1,1-dioxothian-3-yl]-1-methylurea.

Molecular Properties

Compound Name1-(1-benzofuran-2-ylmethyl)-3-[(3R)-1,1-dioxothian-3-yl]-1-methylurea
PubChem CID97257545
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name1-(1-benzofuran-2-ylmethyl)-3-[(3R)-1,1-dioxothian-3-yl]-1-methylurea
SMILESCN(Cc1cc2ccccc2o1)C(=O)N[C@@H]1CCCS(=O)(=O)C1
InChIInChI=1S/C16H20N2O4S/c1-18(10-14-9-12-5-2-3-7-15(12)22-14)16(19)17-13-6-4-8-23(20,21)11-13/h2-3,5,7,9,13H,4,6,8,10-11H2,1H3,(H,17,19)/t13-/m1/s1
InChIKeyWOZXBPINZDDEOX-CYBMUJFWSA-N
XLogP2.15
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1-benzofuran-2-ylmethyl)-3-[(3R)-1,1-dioxothian-3-yl]-1-methylurea with MolForge

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Related Compounds

1-(1-benzofuran-2-ylmethyl)-3-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine
CID 119142032
1-(1-benzofuran-2-ylmethyl)-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide
CID 119153693
3-(1-benzofuran-2-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 95277850
2-(1-benzofuran-2-ylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111140537
1-(1-benzofuran-2-ylmethyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-methylurea
CID 71865742
3-[[1-benzofuran-2-ylmethyl(methyl)carbamoyl]amino]propanoic acid
CID 122018707
3-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-1-(2-phenoxyethyl)urea
CID 94017294
N-(1-benzofuran-2-ylmethyl)-N,2-dimethylpropanamide
CID 110732890
3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(5-methylthiophen-2-yl)methyl]urea
CID 95328081
3-(1,1-dioxothiolan-3-yl)-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
CID 47237198
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7193729
N-(1-benzofuran-2-ylmethyl)-N,3-dimethylbutanamide
CID 110732893

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-ylmethyl)-3-[(3R)-1,1-dioxothian-3-yl]-1-methylurea?
The IUPAC name of 1-(1-benzofuran-2-ylmethyl)-3-[(3R)-1,1-dioxothian-3-yl]-1-methylurea (CID 97257545) is 1-(1-benzofuran-2-ylmethyl)-3-[(3R)-1,1-dioxothian-3-yl]-1-methylurea.
What is the SMILES notation for 1-(1-benzofuran-2-ylmethyl)-3-[(3R)-1,1-dioxothian-3-yl]-1-methylurea?
The canonical SMILES for 1-(1-benzofuran-2-ylmethyl)-3-[(3R)-1,1-dioxothian-3-yl]-1-methylurea is CN(Cc1cc2ccccc2o1)C(=O)N[C@@H]1CCCS(=O)(=O)C1.
What is the InChIKey of 1-(1-benzofuran-2-ylmethyl)-3-[(3R)-1,1-dioxothian-3-yl]-1-methylurea?
The InChIKey is WOZXBPINZDDEOX-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-18(10-14-9-12-5-2-3-7-15(12)22-14)16(19)17-13-6-4-8-23(20,21)11-13/h2-3,5,7,9,13H,4,6,8,10-11H2,1H3,(H,17,19)/t13-/m1/s1.
What are the key properties of 1-(1-benzofuran-2-ylmethyl)-3-[(3R)-1,1-dioxothian-3-yl]-1-methylurea?
1-(1-benzofuran-2-ylmethyl)-3-[(3R)-1,1-dioxothian-3-yl]-1-methylurea has a molecular weight of 336.41 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-ylmethyl)-3-[(3R)-1,1-dioxothian-3-yl]-1-methylurea is sourced from PubChem (CID 97257545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).