1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(2-methoxyphenyl)ethyl]urea

C14H20N2O4S — CID 94017520

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(2-methoxyphenyl)ethyl]urea
SMILESCOc1ccccc1CCNC(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H20N2O4S/c1-20-13-5-3-2-4-11(13)6-8-15-14(17)16-12-7-9-21(18,19)10-12/h2-5,12H,6-10H2,1H3,(H2,15,16,17)/t12-/m0/s1
InChIKeySYOAFPVBYUSXSO-LBPRGKRZSA-N
MW312.39 g/mol
LogP0.72
Rot. Bonds5

About 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(2-methoxyphenyl)ethyl]urea

1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(2-methoxyphenyl)ethyl]urea (PubChem CID 94017520) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(2-methoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(2-methoxyphenyl)ethyl]urea
PubChem CID94017520
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(2-methoxyphenyl)ethyl]urea
SMILESCOc1ccccc1CCNC(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H20N2O4S/c1-20-13-5-3-2-4-11(13)6-8-15-14(17)16-12-7-9-21(18,19)10-12/h2-5,12H,6-10H2,1H3,(H2,15,16,17)/t12-/m0/s1
InChIKeySYOAFPVBYUSXSO-LBPRGKRZSA-N
XLogP0.72
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N'-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide
CID 108964259
3-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 109025229
1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976171
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871037
N-(1,1-dioxothiolan-3-yl)-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109308551
N-(1,1-dioxothiolan-3-yl)-2-[2-(2-methoxyphenyl)ethylamino]pyridine-4-carboxamide
CID 109172781
5-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 109236584
6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 109351226
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(1H-indol-3-yl)ethyl]urea
CID 129367988
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)propanamide
CID 2908716
1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 108899906
1-[(4-chloro-2-methoxyphenyl)methyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 95334613

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(2-methoxyphenyl)ethyl]urea?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(2-methoxyphenyl)ethyl]urea (CID 94017520) is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(2-methoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(2-methoxyphenyl)ethyl]urea?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(2-methoxyphenyl)ethyl]urea is COc1ccccc1CCNC(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(2-methoxyphenyl)ethyl]urea?
The InChIKey is SYOAFPVBYUSXSO-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-20-13-5-3-2-4-11(13)6-8-15-14(17)16-12-7-9-21(18,19)10-12/h2-5,12H,6-10H2,1H3,(H2,15,16,17)/t12-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(2-methoxyphenyl)ethyl]urea?
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(2-methoxyphenyl)ethyl]urea has a molecular weight of 312.39 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(2-methoxyphenyl)ethyl]urea is sourced from PubChem (CID 94017520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).