3-(1-benzofuran-2-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea

C15H18N2O4S — CID 95277850

IUPAC3-(1-benzofuran-2-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea
SMILESCN(C(=O)NCc1cc2ccccc2o1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H18N2O4S/c1-17(12-6-7-22(19,20)10-12)15(18)16-9-13-8-11-4-2-3-5-14(11)21-13/h2-5,8,12H,6-7,9-10H2,1H3,(H,16,18)/t12-/m0/s1
InChIKeyYXBNNFDXIOZAHX-LBPRGKRZSA-N
MW322.39 g/mol
LogP1.76
Rot. Bonds3

About 3-(1-benzofuran-2-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea

3-(1-benzofuran-2-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea (PubChem CID 95277850) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-(1-benzofuran-2-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea.

Molecular Properties

Compound Name3-(1-benzofuran-2-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea
PubChem CID95277850
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name3-(1-benzofuran-2-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea
SMILESCN(C(=O)NCc1cc2ccccc2o1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H18N2O4S/c1-17(12-6-7-22(19,20)10-12)15(18)16-9-13-8-11-4-2-3-5-14(11)21-13/h2-5,8,12H,6-7,9-10H2,1H3,(H,16,18)/t12-/m0/s1
InChIKeyYXBNNFDXIOZAHX-LBPRGKRZSA-N
XLogP1.76
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]urea
CID 166434881
1-(1-benzofuran-2-ylmethyl)-3-[(3R)-1,1-dioxothian-3-yl]-1-methylurea
CID 97257545
1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)-1-methylurea
CID 42885771
1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-methylphenyl)methyl]-1-methylurea
CID 43063565
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide
CID 95905742
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]acetic acid
CID 43649063
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide
CID 4615689
4-N-(1,1-dioxothiolan-3-yl)-1-N-(furan-2-ylmethyl)-4-N-methylbenzene-1,4-dicarboxamide
CID 109046549
N-[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]naphthalene-2-carboxamide
CID 134054053
1-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 95152415
1-(1-benzofuran-2-ylmethyl)-3-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine
CID 119142032
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methylurea
CID 108901955

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea?
The IUPAC name of 3-(1-benzofuran-2-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea (CID 95277850) is 3-(1-benzofuran-2-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea.
What is the SMILES notation for 3-(1-benzofuran-2-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea?
The canonical SMILES for 3-(1-benzofuran-2-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea is CN(C(=O)NCc1cc2ccccc2o1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1-benzofuran-2-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea?
The InChIKey is YXBNNFDXIOZAHX-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-17(12-6-7-22(19,20)10-12)15(18)16-9-13-8-11-4-2-3-5-14(11)21-13/h2-5,8,12H,6-7,9-10H2,1H3,(H,16,18)/t12-/m0/s1.
What are the key properties of 3-(1-benzofuran-2-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea?
3-(1-benzofuran-2-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea has a molecular weight of 322.39 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea is sourced from PubChem (CID 95277850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).