1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea

C15H20N2O4S — CID 94021388

IUPAC1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea
SMILESO=C(NC[C@@H]1CCS(=O)(=O)C1)N[C@@H]1CCOc2ccccc21
InChIInChI=1S/C15H20N2O4S/c18-15(16-9-11-6-8-22(19,20)10-11)17-13-5-7-21-14-4-2-1-3-12(13)14/h1-4,11,13H,5-10H2,(H2,16,17,18)/t11-,13+/m0/s1
InChIKeyUFRGCDXPAGMXMI-WCQYABFASA-N
MW324.40 g/mol
LogP1.24
Rot. Bonds3

About 1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea

1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea (PubChem CID 94021388) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea
PubChem CID94021388
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea
SMILESO=C(NC[C@@H]1CCS(=O)(=O)C1)N[C@@H]1CCOc2ccccc21
InChIInChI=1S/C15H20N2O4S/c18-15(16-9-11-6-8-22(19,20)10-11)17-13-5-7-21-14-4-2-1-3-12(13)14/h1-4,11,13H,5-10H2,(H2,16,17,18)/t11-,13+/m0/s1
InChIKeyUFRGCDXPAGMXMI-WCQYABFASA-N
XLogP1.24
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea with MolForge

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Related Compounds

1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 94148995
1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-hydroxyethyl)urea
CID 97083391
1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 94026794
1-(3,4-dihydro-2H-chromen-4-yl)-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936462
1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea
CID 94553767
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 119139952
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(dimethylamino)ethyl]urea
CID 110866006
1-(3,4-dihydro-2H-chromen-4-yl)-3-[(2-fluorophenyl)methyl]urea
CID 110866066
1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[[(2R,3S)-2-prop-1-en-2-yloxolan-3-yl]methyl]urea
CID 125141057
1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-phenylprop-2-ynyl)urea
CID 51077520
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea
CID 167867977
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 9047941

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea?
The IUPAC name of 1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea (CID 94021388) is 1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea.
What is the SMILES notation for 1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea?
The canonical SMILES for 1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea is O=C(NC[C@@H]1CCS(=O)(=O)C1)N[C@@H]1CCOc2ccccc21.
What is the InChIKey of 1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea?
The InChIKey is UFRGCDXPAGMXMI-WCQYABFASA-N. The full InChI is InChI=1S/C15H20N2O4S/c18-15(16-9-11-6-8-22(19,20)10-11)17-13-5-7-21-14-4-2-1-3-12(13)14/h1-4,11,13H,5-10H2,(H2,16,17,18)/t11-,13+/m0/s1.
What are the key properties of 1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea?
1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea has a molecular weight of 324.40 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea is sourced from PubChem (CID 94021388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).