1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea

C13H18N2O5S — CID 52592483

IUPAC1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
SMILESCOc1ccc(NC(=O)N[C@H]2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C13H18N2O5S/c1-19-11-4-3-9(7-12(11)20-2)14-13(16)15-10-5-6-21(17,18)8-10/h3-4,7,10H,5-6,8H2,1-2H3,(H2,14,15,16)/t10-/m0/s1
InChIKeyFQOSTHMBJHXTJU-JTQLQIEISA-N
MW314.36 g/mol
LogP1.01
Rot. Bonds4

About 1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea

1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea (PubChem CID 52592483) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
PubChem CID52592483
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
SMILESCOc1ccc(NC(=O)N[C@H]2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C13H18N2O5S/c1-19-11-4-3-9(7-12(11)20-2)14-13(16)15-10-5-6-21(17,18)8-10/h3-4,7,10H,5-6,8H2,1-2H3,(H2,14,15,16)/t10-/m0/s1
InChIKeyFQOSTHMBJHXTJU-JTQLQIEISA-N
XLogP1.01
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea with MolForge

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Related Compounds

1-(5-bromo-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 60545846
1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea
CID 113216626
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-methoxy-3-pyridinyl)urea
CID 94173421
1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 47191942
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea
CID 7236834
1-[(3R)-1,1-dioxothian-3-yl]-3-(4-methoxyphenyl)urea
CID 95628329
N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide
CID 102566392
2-(4-acetyl-2-methoxyphenoxy)-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide
CID 43015894
1-(2,5-dimethoxyphenyl)-3-(1,1-dioxothian-3-yl)urea
CID 56795391
N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]formamide
CID 102566557
N-(3,4-dimethoxyphenyl)-2-(1,1-dioxothian-4-yl)acetamide
CID 84577292
3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-propan-2-ylbenzamide
CID 39311712

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea (CID 52592483) is 1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea is COc1ccc(NC(=O)N[C@H]2CCS(=O)(=O)C2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea?
The InChIKey is FQOSTHMBJHXTJU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-19-11-4-3-9(7-12(11)20-2)14-13(16)15-10-5-6-21(17,18)8-10/h3-4,7,10H,5-6,8H2,1-2H3,(H2,14,15,16)/t10-/m0/s1.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea?
1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea has a molecular weight of 314.36 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea is sourced from PubChem (CID 52592483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).