1-[(3R)-1,1-dioxothian-3-yl]-3-(4-methoxyphenyl)urea

C13H18N2O4S — CID 95628329

IUPAC1-[(3R)-1,1-dioxothian-3-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N[C@@H]2CCCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H18N2O4S/c1-19-12-6-4-10(5-7-12)14-13(16)15-11-3-2-8-20(17,18)9-11/h4-7,11H,2-3,8-9H2,1H3,(H2,14,15,16)/t11-/m1/s1
InChIKeyCLZKCYRKDIKJJO-LLVKDONJSA-N
MW298.36 g/mol
LogP1.39
Rot. Bonds3

About 1-[(3R)-1,1-dioxothian-3-yl]-3-(4-methoxyphenyl)urea

1-[(3R)-1,1-dioxothian-3-yl]-3-(4-methoxyphenyl)urea (PubChem CID 95628329) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothian-3-yl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothian-3-yl]-3-(4-methoxyphenyl)urea
PubChem CID95628329
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name1-[(3R)-1,1-dioxothian-3-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N[C@@H]2CCCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H18N2O4S/c1-19-12-6-4-10(5-7-12)14-13(16)15-11-3-2-8-20(17,18)9-11/h4-7,11H,2-3,8-9H2,1H3,(H2,14,15,16)/t11-/m1/s1
InChIKeyCLZKCYRKDIKJJO-LLVKDONJSA-N
XLogP1.39
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dimethoxyphenyl)-3-(1,1-dioxothian-3-yl)urea
CID 56795391
4-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid
CID 63923964
N-(1,1-dioxothiolan-3-yl)-N'-(4-methoxyphenyl)oxamide
CID 108502630
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)thiourea
CID 40785237
4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(4-methoxyphenyl)methyl]benzamide
CID 39342660
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-methoxyphenyl)propanamide
CID 75117674
3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-methoxyphenyl)propanamide
CID 42654840
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-methoxy-3-pyridinyl)urea
CID 94173421
1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 52592483
3-[(4-methoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63043293
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-[4-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]urea
CID 99648184
1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 47191942

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothian-3-yl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[(3R)-1,1-dioxothian-3-yl]-3-(4-methoxyphenyl)urea (CID 95628329) is 1-[(3R)-1,1-dioxothian-3-yl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[(3R)-1,1-dioxothian-3-yl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[(3R)-1,1-dioxothian-3-yl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)N[C@@H]2CCCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-[(3R)-1,1-dioxothian-3-yl]-3-(4-methoxyphenyl)urea?
The InChIKey is CLZKCYRKDIKJJO-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-19-12-6-4-10(5-7-12)14-13(16)15-11-3-2-8-20(17,18)9-11/h4-7,11H,2-3,8-9H2,1H3,(H2,14,15,16)/t11-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothian-3-yl]-3-(4-methoxyphenyl)urea?
1-[(3R)-1,1-dioxothian-3-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 298.36 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothian-3-yl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 95628329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).